LY-2459989

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LY-2459989

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SMILES:N=C(O)C1=CC(F)=C(OC2=CC=C(CN3CCCC3C3=CN=CC=C3)C=C2)C=C1

InChI:InChI=1S/C23H22FN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)

InChI key:DRGHCUTTXWIERB-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
N-Glucuronidation of 3-substituted pyridine BTMR0173
Enzymes: 2.4.1.17
Reagents

Metabolite: InChI=1S/C29H30...

Pyridine N-oxidation BTMR0096
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents

Metabolite: InChI=1S/C23H22...

N-Oxidation of alicyclic tertiary amine BTMR1099
Reagents

Metabolite: InChI=1S/C23H22...

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents
pubchem

3-[(2S)-pyrrolidin-2-yl]pyridine

N-Dealkylation of alicyclic tertiary amine BTMR1144
Reagents

Metabolite: InChI=1S/C14H10...

Hydroxylation of aromatic carbon para to halide group BTMR1041
Enzymes: CYP1A2 CYP2E1 CYP3A4
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of heteroalicyclic secondary carbon BTMR1070
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of heteroalicyclic secondary carbon BTMR1071
Enzymes: CYP1A2
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C23H22...

Hydroxylation of aromatic carbon meta to halide group BTMR1039
Reagents

Metabolite: InChI=1S/C23H22...

Formation of iminium from pyrrolidine ring BTMR1189
Enzymes: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C23H20...

Formation of iminium from pyrrolidine ring BTMR1189
Enzymes: CYP2A6 CYP2B6
Reagents

Metabolite: InChI=1S/C23H20...

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

Metabolite: InChI=1S/C23H22...

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

Metabolite: InChI=1S/C23H22...

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

Metabolite: InChI=1S/C23H22...