Diazepam

tripsit

diazepam

Verificar en tripsit

psychonaut

Diazepam

Verificar en psychonaut

isomerdesign

Diazepam

Verificar en isomerdesign

pubchem

Diazepam

Verificar en pubchem

druglab

Diazépam

Verificar en druglab

drugmap

Diazepam

Verificar en drugmap

drugmap

Diazepam

Verificar en drugmap

wiki

Diazepam

Verificar en wiki

SMILES:CN1C(=O)CN=C(C2=CC=CC=C2)C2=C1C=CC(Cl)=C2

InChI:InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

InChI key:AAOVKJBEBIDNHE-UHFFFAOYSA-N

Sinónimos: DIAZEPAM [VANDF],DIAZEPAM [EP MONOGRAPH],DIAZEPAM [WHO-DD],BCP9000199,Betapam,Dipam,Diazepan leo,Diazepin,Sedapam,CHEBI:49575,S.a. r.l.,Assival, Ansiolin,Diazepam Elmu,Nervium,11100-37-1, Sedipam,5-24-04-00300 (Beilstein Handbook Reference),Jinpanfan,Diazepam Rectubes, Relaminal,Tranimul,DSSTox_CID_406,Centrazepam,BDBM50000766,LA-111,7-chloro-1-methyl-1,3-dihydro-5-phenyl-2H-1,4-benzodiazepin-2-one,Placidox 10,Evacalm,Calmod,Diazepam-Lipuro,WY-3467,Umbrium, Calmocitene,Diapax,Valitran,Diastat,Arzepam,NSC-77518,Condition,Valaxona,Psychopax,Liberetas,Sico Relax,Quievita,Diazem,Bensedin, Seduksen,Alboral,Freudal, Atensine,Diazepam solution, 1.0 mg/mL in methanol, ampule of 1 mL, certified reference material,Mandrozep, Sonacon,Pro pam, Bialzepam, Diazetard, Diazemuls,Noan,Amiprol,Vival,7-chloro-1-((2)H3)methyl-5-((2)H5)phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one,Diastat Acudial,Dialag,Morosan,7-Chloro-1-methyl-5-phenyl-1H-benzo[e][1,4]diazepin-2(3H)-one, Calmpose,diazepam,Diatran,Mandro-Zep,7-Chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one,Diapam,Dienpax,DivK1c_000967,Diazemuls,DSSTox_GSID_20406,D00293,DIAZEPAM [JAN],Sibazon,C06948,NCGC00178168-02,An-Ding,Serenamin,CCRIS 6009,Alupram,BRN 0754371,Zepaxid,Diazepam [USAN:USP:INN:BAN:JAN],DTXCID20406, Diazepam (intranasal, epilepsy),Tranquirit,DTXSID4020406,Zipan,Metamidol,Baogin,Serenack,7-chloranyl-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one,Diazepam Intensol,Vazen,1-Methyl-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one,Lizan,Solis,DIAZEPAM [INN],Diazepam-Eurogenerics,Anxicalm,Apo-diazepam,Tranquase,HY-17027,Diazepam 1000 microg/mL in Methanol, Stesolid,Nellium,DIAZEPAM CIV [USP-RS],Servizepam,KBio3_002780,7-Chloro-1-methyl-5-3H-1,4-benzodiazepin-2(1H)-one,CAS-439-14-5,Diapine,Radizepam,Horizon,Diazepamu,DIAZEPAM [USP MONOGRAPH],Paralium, 439-14-5,DIAZEPAM [MI],VALTOCO,BRD-K16508793-001-01-8,Methyldiazepinone, pharmaceutical,Stesolin,Wy 3467,Diazepam Nordic,Paceum,Desloneg,7 -chloro-1,3-dihydro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one,Dupin,Methyl diazepinone,Valium,Valeo,Oprea1_126223,CCG-100997,Dipezona,7-chloro-5-(2,3,4,5,6-pentadeuteriophenyl)-1-(trideuteriomethyl)-3H-1,4-benzodiazepin-2-one, Amiprol, Faustan,Eridan,Mandro,NC00247,Tox21_113071_1,DZP,BCP0726000176,DB-051179,NINDS_000967,Velium, Domalium,Tensium,Pomin,Nixtensyn,7-Chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine,DIAZEPAM [ORANGE BOOK], Methyldiazepinone,Parzam,NCGC00178168-04,Usempax ap,HMS503A15,Seduxen,LA 111,Diazepan, Ceregulart,Diazepam-d8,Atilen,valium,7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one.,Plidan,Calmaven,7-chloro-1,3-dihydro-1-methyl-5-phenyl-2H -1,4-benzodiazepin-2-one,Diazepam civ,AB02310, Tranquirit,Vivol,Neurolytril,Spectrum3_001780,Frustan,Tox21_202458,1-Methyl-5-phenyl-7-chloro-1,4-benzodiazepin-2-one,Valrelease,HSDB 3057,Mono (2-ethylhexyl) phthalate, Diapam, Quiatril, Seduxen,NSC-169897,Paxel,DEA No. 2765,Ansilive,DIAZEPAM [USAN],Kiatrium,HMS3393N04,Medipam,Gradual,Diazepam 0.1 mg/ml in Methanol,Renborin, Dipezona,Nivalen,IDI1_000967,Tranquo-puren,S.A.R.L.,Ro-52807,Plumiaz,Apozepam,Dizac,La-Iii, Valitran,Diazepamum [INN-Latin],Caudel,GTPL3364,Notense,7-chloro-1-methyl-5-phenyl-1,3-dihydro-benzo[e][1,4]diazepin-2-one,Duxen,Valium (TN),MLS001424086,Kabivitrum,ZINC6427, Sibazon,NCGC00178168-03,Stesolid,e-Pam,Atensine,Bialzepam,Diastat (TN),Lamra,Elcion CR,Sonacon,439-14-5, Neurolytril,RO-5-2807,BIDD:GT0105,Nerozen,Novodipam, Bensedin,Domalium,7-Chloro-1-methyl-5-phenyl-1,4-benzodiazepin-2-one,Vatran,HMS2051N04,D-Pam,LA III, Apaurin,Tensopam,Dialar,Paxate,Ro 5-2807,Paranten,BIDD:PXR0158,Lembrol,Euphorin P,Relanium, Renborin,DIAZEPAM [GREEN BOOK], Liberetas,Diazepam (JP17/USP/INN),Eurosan,Calmocitene,Disopam,NRL-1,Desconet,Tranqdyn, Atilen,NCGC00178168-01,Gewacalm, Ruhsitus, Serenzin,Prozepam,Benzopin,Diazepamu [Polish],Diazepam, Valium, Assival,Vanconin,SMR000058398,Lovium,Simasedan,Ducene,KBio1_000967,7-Chloro-1-methyl-5-phenyl-1,3-dihydro-2H-1,4-benzodiazepin-2-one,Armonil, Tranimul,Doval,Serenzin, Diacepan,Sedipam, Paranten, Apozepam, Tranqdyn, Unisedil,9-Chloro-2-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-3-one,Sipam,Methyldiazepinone (pharmaceutical),7-Chloro-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one,DSSTox_RID_75566,Iazepam,MLS000759402, Ansiolisina, Umbrium,7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one,7-chloro-1,3-dihydro-1-methyl-5-phenyl-2h-1,4-benzodiazepine-2-one,7-chloro-1,3-dihydro-1-(methyl-d3)-5-(phenyl-d5)-2H-1,4-benzodiazepin-2-one,Anlin,NSC 169897,Antenex,Diazepam Dak,Best [Pharaceutical],SCHEMBL21442,Kratium,7-chloro-1-methyl-5-phenyl-1,3-dihydro-[1,4]benzodiazepin-2-one,Diazepam for system suitability, European Pharmacopoeia (EP) Reference Standard,Duksen,Faustal,Calmociteno, Condition,Chuansuan,Levium,UNII-Q3JTX2Q7TU, Serenack,Valium; Ansiolisina; Diazemuls; Apaurin; Faustan,Quetinil,Diazepam, United States Pharmacopeia (USP) Reference Standard,Spectrum5_001890,Saromet,WLN: T67 GNV JN IHJ CG G1 KR,2H-1, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-,2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-1-methyl-5-phenyl-, Quievita, Tensopam,Tranquo-tablinen,DIAZEPAM [IARC],Gihitan,Cercine,AKOS003367969,Diaceplex,Dipaz,NSC77518,Diacepan,Unisedil,Seduksen,Diazetard,A826456,Diazepam Stada,Spectrum4_000576,Methyldiazepinone,7-Chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2(1H)-one,Gubex,Metil Gobanal,Setonil,AC-10561, Quetinil,Britazepam,Winii,BCP23002,Diazepam solution, 1.0 mg/mL in methanol, analytical standard, for drug analysis,Tox21_113071,NSC169897,83056-50-2,CS-0653,Q3JTX2Q7TU,Ro 5-2805,NCGC00260007-01,Diazepam 1.0 mg/ml in Methanol,Ansiolisina,Faustan,Faustan,,Q-pam, Kiatrium,Trazepam,PMID27607364-Compound-4,Apaurin,STK735517,Anxionil,Diazepamum,BSPBio_003279,Ceregulart,Reliver,Calmpose,CHEBI:194180,DB00829,Q210402,Quiatril,Diazepam Desitin,Paxum,Diaquel,Ruhsitus, Relanium, Stesolin,DIAZEPAM [HSDB], Serenamin, Levium,7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one,Novazam,EINECS 207-122-5,Mentalium,Ansiolin,Diazepam Fabra,Diazepam, European Pharmacopoeia (EP) Reference Standard,Placidox 2,Drenian,Trankinon,Relaminal,Diazepam-ratiopharm,Placidox 5,Valuzepam,Valiquid,Diacepin,CHEMBL12,7-chloro-1-methyl-5-phenyl-1H-1,4-benzodiazepine-2(3H)on,Aliseum,KBioGR_001012, Diazepan,7-Chloro-1-methyl-5-phenyl-2-oxo-2,3-dihydro-1H-benzo[f]-1,4-diazepine,Ortopsique,Kratium 2,DIAZEPAM [MART.]

Similitudes

Poder identificar moléculas similares a la que estudiamos puede permitir inferir algunas de sus propiedades. Hay varias formas de medir la similitud entre moléculas, por su estructura, efectos, interacciones farmacológicas, etc. A continuación, puedes encontrar moléculas similares según varios criterios y herramientas que desarrollamos. Para comprender las limitaciones de estas comparaciones, es crucial referirse siempre a la metodología utilizada para medir esas similitudes.Ten en cuenta: Esta información se proporciona únicamente con fines informativos y no debe interpretarse como asesoramiento médico.

Para medir la similitud estructural, utilizamos el método de Mol2vec Mol2Vec, que es una red neuronal que procesa moléculas y las transforma en puntos en el espacio, de modo que las moléculas con subestructuras químicamente relacionadas se transforman en puntos cercanos en el espacio.

Propiedades de la molécula

Utilizando el modelo de KGPT Aprendizaje Profundo, predecimos varias propiedades de la molécula. Las predicciones se agrupan según el conjunto de datos que se utilizó para obtener esas predicciones. Junto con cada predicción, proporcionamos un gráfico que muestra la distribución de los valores predichos en el conjunto de datos de entrenamiento/prueba/validación. Esto da una estimación de la confiabilidad del modelo.

Description: A dataset focused on predicting the inhibitory effects of molecules on the enzyme beta-secretase 1 (BACE1). BACE1 inhibition is a potential target for Alzheimer's disease treatment.
Class
TrainValTest
2.88-3.70-1.36
Description: A dataset providing insights on the ability of molecules to penetrate the blood-brain barrier. Crucial for understanding the potential of molecules as central nervous system drugs.
p_np
TrainValTest
-2.24-3.290.40
Description: This dataset deals with the FDA approval status and clinical trial toxicity of molecules. Important for understanding the safety and regulatory status of compounds.
CT_TOX
TrainValTest
-0.49-0.78-0.91
FDA_APPROVED
TrainValTest
0.53-1.27-0.50
Description: A dataset that predicts the solubility of molecules in water. Solubility is an essential property influencing bioavailability and the potential formulation of a drug.
logSolubilitylog(mol/L)
-0.49
TrainValTest
Description: This dataset is centered on predicting the free energy when a molecule is dissolved in water. The energy changes can affect molecular interactions in biological systems.
freesolvkcal/mol
-1.99
TrainValTest
Description: A dataset predicting the lipophilicity of molecules. Lipophilicity is a crucial factor affecting the distribution, metabolism, and excretion of drugs in the body.
lipoAlogP
0.42
TrainValTest
Description: This dataset gives insights into the metabolic stability of molecules. High metabolic stability often results in a longer half-life, influencing drug dosage and frequency.
low
TrainValTest
-0.17-3.50-2.88
high
TrainValTest
0.72-3.55-0.49
27 entries
12 entries
617 entries

Perspectivas avanzadas

En lo siguiente, proporcionamos un análisis más avanzado sobre las interacciones de una molécula con el metabolismo humano, sitios de acoplamiento, etc.

Afinidades

Afinidades de unión con una lista de 61 sitios de acoplamiento predefinidos. Estas afinidades se utilizan para calcular las similitudes de interacciones.

Interacción de esta molécula con el metabolismo

Utilizamos un modelo de Aprendizaje Profundo para predecir las interacciones de esta molécula con el metabolismo. Consulta la fuente para entender la metodología.

Reacciones que metabolizan esta molécula
Hydrolysis of cyclic tertiary carboxamide BTMR0094
Enzimas: EC 3.5.2.X
O-Hydroxylation of monosubstituted benzene BTMR1034
N-Dealkylation of tertiary carboxamide BTMR1139
Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C16H13...

3-Hydroxylation of 5-aryl-1,4-benzodiazepine BTMR1082
Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Aromatic hydroxylation of fused benzene ring BTMR1031
Reagents

Metabolite: InChI=1S/C16H13...

Aromatic hydroxylation of fused benzene ring BTMR1032
Reagents

Metabolite: InChI=1S/C16H13...