Details of the Drug

General Information of Drug (ID: DMP6TLY)

Drug Name

3-Carbamoyl-6-chloro-1H-indole-2-carboxylic acid

Synonyms

CHEMBL42415; 3-Carbamoyl-6-chloro-1H-indole-2-carboxylic acid; BDBM50280277; 6-Chloro-3-carbamoyl-1H-indole-2-carboxylic 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)

238.63

Topological Polar Surface Area (xlogp)

1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C10H7ClN2O3
IUPAC Name: 3-carbamoyl-6-chloro-1H-indole-2-carboxylic acid
Canonical SMILES: C1=CC2=C(C=C1Cl)NC(=C2C(=O)N)C(=O)O
InChI: InChI=1S/C10H7ClN2O3/c11-4-1-2-5-6(3-4)13-8(10(15)16)7(5)9(12)14/h1-3,13H,(H2,12,14)(H,15,16)
InChIKey: UVIJBMMICWJDAD-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 44289108
TTD ID: D0X7BP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glutamate receptor ionotropic NMDA 1 (NMDAR1)	TTLD29N	NMDZ1_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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2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5.
4	4-Hydroxy-1-[2-(4-hydroxyphenoxy)ethyl]-4-(4-methylbenzyl)piperidine: a novel, potent, and selective NR1/2B NMDA receptor antagonist. J Med Chem. 1999 Jul 29;42(15):2993-3000.
5	Synthesis, ionotropic glutamate receptor binding affinity, and structure-activity relationships of a new set of 4,5-dihydro-8-heteroaryl-4-oxo-1,2,... J Med Chem. 2001 Sep 13;44(19):3157-65.
6	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.
7	Bivalent beta-carbolines as potential multitarget anti-Alzheimer agents. J Med Chem. 2010 May 13;53(9):3611-7.
8	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: 455).
9	Amino acid bioisosteres: design of 2-quinolone derivatives as glycine-site N-methyl-D-aspartate receptor antagonists, Bioorg. Med. Chem. Lett. 3(2):299-304 (1993).
10	Synthesis and evaluation of 6,11-ethanohexahydrobenzo[b]quinolizidines: a new class of noncompetitive N-methyl-D-aspartate antagonists. J Med Chem. 1995 Jun 23;38(13):2483-9.
11	Indeno[1,2-b]pyrazin-2,3-diones: a new class of antagonists at the glycine site of the NMDA receptor with potent in vivo activity. J Med Chem. 2000 Jun 15;43(12):2371-81.