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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:92018
CAS Number: 66548-69-4
TTD ID: D01IHM

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.