Details of the Drug Metabolized by Drug-Metabolizing Enzyme (DME)

General Information of Drug (ID: DR1971)
Drug Name
ACMC-209cv7
Synonyms
Ketone, phenyl 4-pyridyl; Methanone, phenyl-4-pyridinyl-; Phenyl 4-pyridyl ketone; Phenyl(4-pyridinyl)methanone; Pyridine, 4-benzoyl-; SKFLCXNDKRUHTA-UHFFFAOYSA-N; WLN: T6NJ DVR; gamma-Benzoylpyridine; phenyl 4-pyridinyl ketone; phenyl(pyridin-4-yl)methanone; .gamma.-Benzoylpyridine; 14548-46-0; 4-Benzoylpyridine; 4-Benzoylpyridine, 98%; 4-Pyridyl phenyl ketone; ChemDiv2_000073; 4-benzoyl pyridine; 524YQ3O21T; AC1L1BRW; AC1Q5CWK; BRN 0003864; Ba 33215; EINECS 238-586-7; NSC 9488; UNII-524YQ3O21T
Indication Discovery agent Investigative [1]
Structure
3D MOL 2D MOL
Pharmaceutical Properties Molecular Weight 183.21 Topological Polar Surface Area 30
Heavy Atom Count 14 Rotatable Bond Count 2
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 2
Cross-matching ID
PubChem CID
26731
CAS Number
14548-46-0
Formula
C12H9NO
Canonical SMILES
C1=CC=C(C=C1)C(=O)C2=CC=NC=C2
InChI
1S/C12H9NO/c14-12(10-4-2-1-3-5-10)11-6-8-13-9-7-11/h1-9H
InChIKey
SKFLCXNDKRUHTA-UHFFFAOYSA-N
The Metabolic Roadmap of This Drug
The Full List of Drug Metabolites (DM) of This Drug
DM Name DM ID PubChem ID Reaction DM Level REF
PPOL DM001695 N. A. Reduction - Reduction 1 [3]
R+-PPOL DM001696 N. A. Reduction - Reduction 1 [3]
The Full List of Metabolic Reaction (MR) of This Drug
MR ID Reactant Product MR Type DME REF
MR000053 ACMC-209cv7 PPOL Reduction - Reduction Unclear [3]
MR000054 ACMC-209cv7 R+-PPOL Reduction - Reduction Unclear [3]
Drug-Metabolizing Enzyme(s) (DME) Metabolizing This Drug
DME Name DME Info Species Uniprot ID EC Number REF
NADPH-dependent carbonyl reductase 3 (CBR3) DME0068 Homo sapiens
CBR3_HUMAN
1.1.1.184
[2]
Experimental Enzyme Kinetic Data of This Drug
DME Name DME Info Kinetic Data Uniprot ID REF
NADPH-dependent carbonyl reductase 3 (CBR3) DME0068 Km = 0.3 microM
CBR3_HUMAN
[2]
References
1 Synthesis, structure, spectral, thermal and first-order molecular hyperpolarizability of 4-benzoylpyridine isonicotinyl hydrazone monohydrate single crystals. Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:423-8.
2 Different functions between human monomeric carbonyl reductase 3 and carbonyl reductase 1. Mol Cell Biochem. 2008 Aug;315(1-2):113-21.
3 Stereoselective reduction of 4-benzoylpyridine in the heart of vertebrates Life Sci. 2007 Jan 16;80(6):554-8. doi: 10.1016/j.lfs.2006.10.019.

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