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

ID: ALA442176

Chembl Id: CHEMBL442176

PubChem CID: 13385802

Max Phase: Preclinical

Molecular Formula: C13H11F4N5

Molecular Weight: 313.26

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H11F4N5/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:  HUJWOLVLCIXWRX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA442176

   4-Isopropylamino-1-trifluoromethyl-8-fluoro[1,2,4]triazolo[4,3-a]quinoxaline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 313.26

Molecular Weight (Monoisotopic): 313.0951

AlogP: 3.26

#Rotatable Bonds: 2

Polar Surface Area: 55.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.40

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: -1.85

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

Source(1):

• Scientific Literature