ID: ALA235406

Max Phase: Preclinical

Molecular Formula: C15H16Cl2F3N3

Molecular Weight: 366.21

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCc1nnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1CCC

Standard InChI:  InChI=1S/C15H16Cl2F3N3/c1-3-5-12-13(6-4-2)23(22-21-12)14-10(16)7-9(8-11(14)17)15(18,19)20/h7-8H,3-6H2,1-2H3

Standard InChI Key:  VSMLXCOYNZCZCB-UHFFFAOYSA-N

Associated Targets(Human)

GABA receptor beta-3 subunit 28 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

GABA A receptor alpha-2/beta-2/gamma-2 194 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 366.21Molecular Weight (Monoisotopic): 365.0673AlogP: 5.50#Rotatable Bonds: 5
Polar Surface Area: 30.71Molecular Species: NEUTRALHBA: 3HBD: 0
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.52CX LogP: 6.21CX LogD: 6.21
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.70Np Likeness Score: -1.32

References

1. Alam MS, Huang J, Ozoe F, Matsumura F, Ozoe Y..  (2007)  Synthesis, 3D-QSAR, and docking studies of 1-phenyl-1H-1,2,3-triazoles as selective antagonists for beta3 over alpha1beta2gamma2 GABA receptors.,  15  (15): [PMID:17544280] [10.1016/j.bmc.2007.05.039]

Source