Bamaluzole

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Bamaluzole

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SMILES:CN1C=NC2=C1C=CN=C2OCC1=CC=CC=C1Cl

InChI:InChI=1S/C14H12ClN3O/c1-18-9-17-13-12(18)6-7-16-14(13)19-8-10-4-2-3-5-11(10)15/h2-7,9H,8H2,1H3

InChI key:XRGNABQSJLQUGV-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
Hydroxylation of non-terminal aliphatic carbon adjacent to aromatic ring BTMR1077
Reagents

Metabolite: InChI=1S/C14H12...

O-Dealkylation BTMR0052
Reagents

Metabolite: InChI=1S/C7H7N3...

O-Dealkylation BTMR0052
Reagents
isomerdesign

2-Chlorobenzaldehyde

pubchem

2-Chlorobenzaldehyde

Hydroxylation of benzene on carbon ortho to electron donating group BTMR1045
Reagents

Metabolite: InChI=1S/C14H12...

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

Metabolite: InChI=1S/C14H12...

Hydroxylation of benzene on carbon para to electron donating group BTMR1047
Reagents

Metabolite: InChI=1S/C14H12...

Hydroxylation of aromatic carbon ortho to halide group BTMR1040
Reagents

Metabolite: InChI=1S/C14H12...