Details of the Drug

General Information of Drug (ID: DMKEY9V)

Drug Name

2-(3-(naphthalen-2-yl)propanamido)benzoic acid

Synonyms

CHEMBL235740; SCHEMBL5623042; BDBM23518; Biaryl Anthranilide Analogue, 1b; TUCHRHOVXUFQLY-UHFFFAOYSA-N; 2-[3-(naphthalen-2-yl)propanamido]benzoic acid; 2-{[3-(2-naphthalenyl)propanoyl]amino}benzoic acid

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): 0

Molecular Weight (mw)

319.4

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H17NO3
IUPAC Name: 2-(3-naphthalen-2-ylpropanoylamino)benzoic acid
Canonical SMILES: C1=CC=C2C=C(C=CC2=C1)CCC(=O)NC3=CC=CC=C3C(=O)O
InChI: InChI=1S/C20H17NO3/c22-19(21-18-8-4-3-7-17(18)20(23)24)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-9,11,13H,10,12H2,(H,21,22)(H,23,24)
InChIKey: TUCHRHOVXUFQLY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11594881
TTD ID: D0M4BZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Nicotinic acid receptor (HCAR2)	TTWNV8U	HCAR2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Molecular modeling aided design of nicotinic acid receptor GPR109A agonists. Bioorg Med Chem Lett. 2008 Sep 15;18(18):4963-7.