Details of the Drug

General Information of Drug (ID: DM0RH3S)

Drug Name
CI-218872
Synonyms
66548-69-4; CL 218872; CL 218,872; 3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine; CHEMBL13662; CL-218872; CI-218872; 3-Methyl-6-(3-(trifluoromethyl)phenyl)-1,2,4-triazolo(4,2-b)pyridazine; 1,2,4-Triazolo(4,3-b)pyridazine, 3-methyl-6-(3-(trifluoromethyl)phenyl)-; 3-Methyl-6-(3-(trifluoromethyl)phenyl)-[1,2,4]triazolo[4,3-b]pyridazine; 3-Methyl-6-[-3-(trifluoromethyl)phenyl]-1,2,4-triazolo[4,3-b]pyridazine; 3-Methyl-6-[3-(trifluoromethyl)phenyl]-1,2,4-triazolo-(4,3-b)pyridazine
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) 278.23
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C13H9F3N4
IUPAC Name
3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
Canonical SMILES
CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
InChIKey
GUOQUXNJZHGPQF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
107950
ChEBI ID
CHEMBL13662
CAS Number
66548-69-4
TTD ID
D01IHM
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 alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
GABA(A) receptor alpha-2 (GABRA2) TTBMV1G GBRA2_HUMAN Inhibitor [2]
GABA(A) receptor alpha-3 (GABRA3) TT37EDJ GBRA3_HUMAN Inhibitor [2]
GABA(A) receptor alpha-5 (GABRA5) TTNZPQ1 GBRA5_HUMAN Inhibitor [2]
GABA(A) receptor beta-2 (GABRB2) TTZA1NY GBRB2_HUMAN Inhibitor [1]
GABA(A) receptor gamma-2 (GABRG2) TT06RH5 GBRG2_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Four amino acid exchanges convert a diazepam-insensitive, inverse agonist-preferring GABAA receptor into a diazepam-preferring GABAA receptor. J Med Chem. 1994 Dec 23;37(26):4576-80.
2 Design, synthesis, and subtype selectivity of 3,6-disubstituted -carbolines at Bz/GABA(A)ergic receptors. SAR and studies directed toward agents f... Bioorg Med Chem. 2010 Nov 1;18(21):7548-64.