Details of the Drug

General Information of Drug (ID: DMS16CO)

Drug Name
(4-benzylpiperidin-1-yl)(m-tolyl)methanone
Synonyms
piperidine, b4; BAS 00542495; AC1LQMX7; Cambridge id 5343426; Oprea1_494969; Oprea1_767846; SCHEMBL8299183; CHEMBL240531; BDBM25793; MolPort-000-214-462; ZINC1230195; STK396149; AKOS002707217; MCULE-3325448237; 3-methylphenyl 4-benzylpiperidyl ketone; ST50683773; (4-Benzyl-piperidin-1-yl)-m-tolyl-methanone; AB00081546-01; 4-benzyl-1-[(3-methylphenyl)carbonyl]piperidine; (4-benzylpiperidin-1-yl)(3-methylphenyl)methanone
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 293.4
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C20H23NO
IUPAC Name
(4-benzylpiperidin-1-yl)-(3-methylphenyl)methanone
Canonical SMILES
CC1=CC(=CC=C1)C(=O)N2CCC(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C20H23NO/c1-16-6-5-9-19(14-16)20(22)21-12-10-18(11-13-21)15-17-7-3-2-4-8-17/h2-9,14,18H,10-13,15H2,1H3
InChIKey
POFAJEKTXKRKHK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1378917
ChEBI ID
CHEMBL240531
TTD ID
D0M5EU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bacterial Fatty acid synthetase I (Bact inhA) TTVTX4N INHA_MYCTU Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Inhibition of the Mycobacterium tuberculosis enoyl acyl carrier protein reductase InhA by arylamides. Bioorg Med Chem. 2007 Nov 1;15(21):6649-58.