Details of the Drug

General Information of Drug (ID: DMHUJCI)

Drug Name
MDL-105519
Synonyms
Mdl 105519; MDL 105,519; 161230-88-2; Lopac-M-216; AC1O7G4O; Lopac0_000805; C18H11Cl2NO4; SCHEMBL499902; CHEMBL180427; AOB5684; HMS3262B11; ZINC1540415; Tox21_500805; AKOS027324667; LP00805; CCG-204889; CS-3882; NCGC00015639-04; NCGC00015639-01; NCGC00094138-02; NCGC00015639-03; NCGC00261490-01; NCGC00015639-02; HY-15085; X6860; M-216; EU-0100805; SR-01000075460; SR-01000075460-1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.2
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H11Cl2NO4
IUPAC Name
3-[(E)-2-carboxy-2-phenylethenyl]-4,6-dichloro-1H-indole-2-carboxylic acid
Canonical SMILES
C1=CC=C(C=C1)/C(=C\\C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)/C(=O)O
InChI
InChI=1S/C18H11Cl2NO4/c19-10-6-13(20)15-12(16(18(24)25)21-14(15)7-10)8-11(17(22)23)9-4-2-1-3-5-9/h1-8,21H,(H,22,23)(H,24,25)/b11-8+
InChIKey
LPWVUDLZUVBQGP-DHZHZOJOSA-N
Cross-matching ID
PubChem CID
6603913
TTD ID
D0X5PX

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]
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) TTKJEMQ NMDE1_HUMAN Inhibitor [1]
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) TTN9D8E NMDE2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Glutamate receptor ionotropic NMDA 2B (NMDAR2B) DTT GRIN2B 7.51E-01 -0.06 -0.32
Glutamate receptor ionotropic NMDA 1 (NMDAR1) DTT GRIN1 1.12E-01 -0.5 -1.8
Glutamate receptor ionotropic NMDA 2A (NMDAR2A) DTT GRIN2A 8.43E-01 -0.37 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 CoMFA, synthesis, and pharmacological evaluation of (E)-3-(2-carboxy-2-arylvinyl)-4,6-dichloro-1H-indole-2-carboxylic acids: 3-[2-(3-aminophenyl)-2... J Med Chem. 2005 Feb 24;48(4):995-1018.