Details of the Drug

General Information of Drug (ID: DMX4DUR)

Drug Name

2-(3-bromobenzoylamino)-4-chlorobenzoic acid

Synonyms

827325-60-0; 2-[(3-bromobenzoyl)amino]-4-chlorobenzoic acid; CHEMBL225612; 2-(3-Bromobenzamido)-4-chlorobenzoic acid; Benzoic acid, 2-[(3-bromobenzoyl)amino]-4-chloro-; 2-(3-bromobenzoylamino)-4-chlorobenzoic acid; AC1N8QX1; SCHEMBL14075271; CTK3D6918; KS-00003MRF; DTXSID50401927; MolPort-002-885-931; ZINC4104976; ZX-AN021268; ALBB-022752; BDBM50158557; AKOS005107642; MCULE-7998531013; MS-0095; R4909; SR-01000309735; SR-01000309735-1; 2-[(3-bromobenzoyl)amino]-4-chlorobenzenecarboxylic acid

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)

354.58

Topological Polar Surface Area (xlogp)

4.2

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C14H9BrClNO3
IUPAC Name: 2-[(3-bromobenzoyl)amino]-4-chlorobenzoic acid
Canonical SMILES: C1=CC(=CC(=C1)Br)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
InChI: InChI=1S/C14H9BrClNO3/c15-9-3-1-2-8(6-9)13(18)17-12-7-10(16)4-5-11(12)14(19)20/h1-7H,(H,17,18)(H,19,20)
InChIKey: NKUSVNRZDILGSG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4323128
CAS Number: 827325-60-0
TTD ID: D01RSH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic kainate 1 (GRIK1)	TT0MYE2	GRIK1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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4	The efficacy of the AMPA receptor antagonist NS1209 and lidocaine in nerve injury pain: a randomized, double-blind, placebo-controlled, three-way crossover study. Anesth Analg. 2009 Apr;108(4):1311-9.
5	4,10-Dihydro-4-oxo-4H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid derivatives: highly potent and selective AMPA receptors antagonists with... Bioorg Med Chem Lett. 2000 May 15;10(10):1133-7.
6	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 450).
7	Chemo-enzymatic synthesis of a series of 2,4-syn-functionalized (S)-glutamate analogues: new insight into the structure-activity relation of ionotr... J Med Chem. 2008 Jul 24;51(14):4093-103.
8	Synthesis of chiral 1-(2'-amino-2'-carboxyethyl)-1,4-dihydro-6,7-quinoxaline-2,3-diones: alpha-amino-3-hydroxy-5-methyl-4-isoxazolepropionate recep... J Med Chem. 1996 Oct 25;39(22):4430-8.