Details of the Drug

General Information of Drug (ID: DMGVDEL)

Drug Name

(4-benzylpiperidin-1-yl)(2-fluorophenyl)methanone

Synonyms

piperidine, b2; AC1LDIRK; BAS 00406731; TimTec1_006842; Oprea1_680829; Oprea1_417039; (4-benzylpiperidin-1-yl)(2-fluorophenyl)methanone; CHEMBL437002; BDBM25791; ZINC27165; MolPort-001-494-392; HMS1553G22; STK183068; AKOS000612363; MCULE-2005927034; 2-fluorophenyl 4-benzylpiperidyl ketone; ST50002204; (4-benzylpiperidino)(2-fluorophenyl)methanone; 4-benzyl-1-[(2-fluorophenyl)carbonyl]piperidine; (4-benzylpiperidin-1-yl)-(2-fluorophenyl)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)

297.4

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H20FNO
IUPAC Name: (4-benzylpiperidin-1-yl)-(2-fluorophenyl)methanone
Canonical SMILES: C1CN(CCC1CC2=CC=CC=C2)C(=O)C3=CC=CC=C3F
InChI: InChI=1S/C19H20FNO/c20-18-9-5-4-8-17(18)19(22)21-12-10-16(11-13-21)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2
InChIKey: LEVTWCPGXIVKEH-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 667749
TTD ID: D01MLQ

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.