SB-204070

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SB-204070

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SMILES:CCCCN1CCC(COC(=O)C2=CC(Cl)=C(N)C3=C2OCCO3)CC1

InChI:InChI=1S/C19H27ClN2O4/c1-2-3-6-22-7-4-13(5-8-22)12-26-19(23)14-11-15(20)16(21)18-17(14)24-9-10-25-18/h11,13H,2-10,12,21H2,1H3

InChI key:AOOSJYIINXVNHV-UHFFFAOYSA-N

Categories (non-exhaustive):

Advanced insights

In the following we provide more advanced analysis about the interactions of a molecule with the human metabolism, docking sites etc.

Interaction of this molecule with metabolism

We use a Deep Learning model to predict the interactions of this molecule with metabolism. Refer to the source to understand the methodology.

Reactions that metabolize this molecule
Hydrolysis of carboxylic acid ester BTMR0144
Enzymes: 3.1.1.1
Reagents

Metabolite: InChI=1S/C10H21...

Hydrolysis of carboxylic acid ester BTMR0144
Enzymes: 3.1.1.1
Reagents

Metabolite: InChI=1S/C9H8Cl...

Hydroxylation of antepenultimate aliphatic secondary carbon BTMR1072
Enzymes: CYP1A2 CYP2E1
Reagents

Metabolite: InChI=1S/C19H27...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C19H27...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents
pubchem

Butyraldehyde

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C15H19...

Hydroxylation of penultimate aliphatic secondary carbon BTMR1074
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C19H27...

N-Hydroxylation of primary arylamine BTMR0042
Reagents

Metabolite: InChI=1S/C19H27...

Hydroxylation of terminal methyl BTMR1061
Reagents

Metabolite: InChI=1S/C19H27...

Terminal desaturation BTMR1190
Reagents

Metabolite: InChI=1S/C19H25...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C19H27...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C19H27...

Aliphatic hydroxylation of carbon alpha to secondary or tertiary alkyl-N BTMR1081
Reagents

Metabolite: InChI=1S/C19H27...

Formation of imminium ion from N-substituted piperidine BTMR1187
Enzymes: CYP2C19 CYP3A4
Reagents

Metabolite: InChI=1S/C19H25...

N-Dehydrogenation of aliphatic azaheterocyclene BTMR1191
Enzymes: CYP2D6
Reagents

Metabolite: InChI=1S/C19H25...

Ring opening of N-substituted piperidine BTMR1188
Enzymes: CYP3A4
Reagents

Metabolite: InChI=1S/C19H27...

Glucuronidation of primary aromatic amine BTMR0171
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C25H35...