(8-Chloro-1-trifluoromethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-isopropyl-amine

ID: ALA311616

Chembl Id: CHEMBL311616

PubChem CID: 13385783

Max Phase: Preclinical

Molecular Formula: C13H11ClF3N5

Molecular Weight: 329.71

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12

Standard InChI:  InChI=1S/C13H11ClF3N5/c1-6(2)18-10-11-20-21-12(13(15,16)17)22(11)9-5-7(14)3-4-8(9)19-10/h3-6H,1-2H3,(H,18,19)

Standard InChI Key:  SPIXJGUPZUGTCJ-UHFFFAOYSA-N

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora1 Adenosine A1 receptor (6163 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adora2b Adenosine A2 receptor (1828 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pde1c Phosphodiesterase 1 (126 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

Calculated Properties

Molecular Weight: 329.71Molecular Weight (Monoisotopic): 329.0655AlogP: 3.77#Rotatable Bonds: 2
Polar Surface Area: 55.11Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.15CX LogP: 2.69CX LogD: 2.69
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.78Np Likeness Score: -1.83

References

1. Sarges R, Howard HR, Browne RG, Lebel LA, Seymour PA, Koe BK..  (1990)  4-Amino[1,2,4]triazolo[4,3-a]quinoxalines. A novel class of potent adenosine receptor antagonists and potential rapid-onset antidepressants.,  33  (8): [PMID:2374150] [10.1021/jm00170a031]

Source