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
TTD ID: D0M5EU

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)

MIA Detail

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.