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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.