LY-310762

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LY-310762

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SMILES:CC1(C)C(=O)N(CCN2CCC(C(=O)C3=CC=C(F)C=C3)CC2)C2=CC=CC=C21

InChI:InChI=1S/C24H27FN2O2/c1-24(2)20-5-3-4-6-21(20)27(23(24)29)16-15-26-13-11-18(12-14-26)22(28)17-7-9-19(25)10-8-17/h3-10,18H,11-16H2,1-2H3

InChI key:KDXISMANFPJVJY-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
Reduction of carbonyl BTMR0368
Enzymes: 1.1.1.184
Reagents

Metabolite: InChI=1S/C24H29...

Hydrolysis of cyclic tertiary carboxamide BTMR0094
Enzymes: EC 3.5.2.X
Reagents

Metabolite: InChI=1S/C24H29...

N-Dealkylation of tertiary carboxamide BTMR1139
Reagents

Metabolite: InChI=1S/C10H11...

N-Dealkylation of tertiary carboxamide BTMR1139
Reagents

Metabolite: InChI=1S/C14H16...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C24H27...

Aromatic hydroxylation of fused benzene ring BTMR1030
Reagents

Metabolite: InChI=1S/C24H27...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C24H27...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C12H13...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

InChI=1S/C12H14FNO/c...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C24H27...

Aromatic hydroxylation of fused benzene ring BTMR1031
Reagents

Metabolite: InChI=1S/C24H27...

Aromatic hydroxylation of fused benzene ring BTMR1032
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C24H27...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H27...

Hydroxylation of methyl carbon adjacent to aliphatic ring BTMR0054
Reagents

Metabolite: InChI=1S/C24H27...

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

Metabolite: InChI=1S/C24H26...

N-Dehydrogenation of aliphatic azaheterocyclene BTMR1191
Enzymes: CYP2D6
Reagents

Metabolite: InChI=1S/C24H25...

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

Metabolite: InChI=1S/C24H27...