Details of the Drug

General Information of Drug (ID: DMCZI62)

Drug Name
LORECLEZOLE
Synonyms Loreclezole < Rec INN; R-72063; (Z)-1-(alpha,2,4-Trichlorostyryl)-1H-1,2,4-triazole; (Z)-1-[2-Chloro-2-(2,4-dichlorophenyl)vinyl]-1H-1,2,4-triazole
Indication
Disease Entry ICD 11 Status REF
Epileptic seizures 8A61-8A6Z Discontinued in Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 274.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C10H6Cl3N3
IUPAC Name
1-[(Z)-2-chloro-2-(2,4-dichlorophenyl)ethenyl]-1,2,4-triazole
Canonical SMILES
C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl
InChI
InChI=1S/C10H6Cl3N3/c11-7-1-2-8(9(12)3-7)10(13)4-16-6-14-5-15-16/h1-6H/b10-4-
InChIKey
XGLHZTBDUXXHOM-WMZJFQQLSA-N
Cross-matching ID
PubChem CID
3034012
ChEBI ID
CHEMBL92491
CAS Number
117857-45-1
TTD ID
D0H6PN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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
GABA(A) receptor gamma-3 (GABRG3) TTEX6LM GBRG3_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Gamma-aminobutyric acid receptor subunit beta-2 (GABRB2) OTAOZIGX GBRB2_HUMAN Drug Response [3]
Gamma-aminobutyric acid receptor subunit beta-3 (GABRB3) OT80C3D4 GBRB3_HUMAN Drug Response [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 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. (Ligand id: 5466).
2 Direct activation of GABAA receptors by loreclezole, an anticonvulsant drug with selectivity for the beta-subunit. Neuropharmacology. 1996;35(12):1753-60.
3 Heterogeneity of GABA(A) receptor-mediated responses in the human IMR-32 neuroblastoma cell line. J Neurosci Res. 2000 May 15;60(4):504-10. doi: 10.1002/(SICI)1097-4547(20000515)60:4<504::AID-JNR9>3.0.CO;2-Y.