Details of the Drug

General Information of Drug (ID: DM1OBHQ)

Drug Name

4-tert-butyl-N-(quinolin-3-yl)benzamide

Synonyms

CHEMBL258917; 331850-72-7; 4-tert-butyl-N-(quinolin-3-yl)benzamide; AC1LGMQ4; Oprea1_306931; Oprea1_506548; SCHEMBL846396; CTK1B8678; DTXSID30355358; MolPort-001-496-766; ZINC302143; BDBM50376277; AKOS000637295; MCULE-9209807944; 4-tert-butyl-N-quinolin-3-ylbenzamide; 4-tert-Butyl-N-quinolin-3-yl-benzamide; BAS 00631860; ST45006323; [4-(tert-butyl)phenyl]-N-(3-quinolyl)carboxamide; Benzamide, 4-(1,1-dimethylethyl)-N-3-quinolinyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

304.4

Logarithm of the Partition Coefficient (xlogp)

5.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C20H20N2O
IUPAC Name: 4-tert-butyl-N-quinolin-3-ylbenzamide
Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC3=CC=CC=C3N=C2
InChI: InChI=1S/C20H20N2O/c1-20(2,3)16-10-8-14(9-11-16)19(23)22-17-12-15-6-4-5-7-18(15)21-13-17/h4-13H,1-3H3,(H,22,23)
InChIKey: MUZWQZALZQTMBA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 797382
CAS Number: 331850-72-7
TTD ID: D00RDS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Transient receptor potential cation channel V1 (TRPV1)	TTMI6F5	TRPV1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	N-pyridin-3-yl- and N-quinolin-3-yl-benzamides: modulators of human vanilloid receptor 1 (TRPV1). Bioorg Med Chem Lett. 2008 Apr 15;18(8):2730-4.