Details of the Drug

General Information of Drug (ID: DM62XC3)

Drug Name
4,6-Dichloro-1H-indole-2-carboxylic acid
Synonyms
101861-63-6; 4,6-dichloro-1H-indole-2-carboxylic acid; 4,6-Dichloroindole-2-carboxylic acid; CHEMBL301556; 1H-Indole-2-carboxylicacid, 4,6-dichloro-; 3-(4,6-Dichloro-2-carboxyindol-3-yl)propionic acid; 3-Dccip; KBio2_007460; PubChem7197; Spectrum_001822; SpecPlus_000800; 4,6-Dichloro-1H-indole-2-carboxylicacid; ACMC-1BPUR; AC1Q3MQM; AC1L2SZE; Maybridge1_006804; AC1Q73TA; Oprea1_268024; KBioSS_002327; SCHEMBL727389; DivK1c_006896; KBio2_004892; KBio2_002324; KBio1_001840; CTK0H4782; HMS560N06; DTXSID80144299; MolPort-000-147-351; Mdl-29951
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) 230.04
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C9H5Cl2NO2
IUPAC Name
4,6-dichloro-1H-indole-2-carboxylic acid
Canonical SMILES
C1=C(C=C(C2=C1NC(=C2)C(=O)O)Cl)Cl
InChI
InChI=1S/C9H5Cl2NO2/c10-4-1-6(11)5-3-8(9(13)14)12-7(5)2-4/h1-3,12H,(H,13,14)
InChIKey
DHXISZKSSIWRLH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
127988
ChEBI ID
CHEMBL301556
CAS Number
101861-63-6
DrugBank ID
DB04175
TTD ID
D03GBO
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Fructose-1,6-bisphosphatase (FBP) TTWHDVK F16P1_HUMAN ; F16P2_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 1 (NMDAR1) TTLD29N NMDZ1_HUMAN Inhibitor [2]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [2]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 3-(2-carboxyindol-3-yl)propionic acid derivatives: antagonists of the strychnine-insensitive glycine receptor associated with the N-methyl-D-aspart... J Med Chem. 1990 Nov;33(11):2944-6.