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

ID: ALA306351

Chembl Id: CHEMBL306351

PubChem CID: 14783687

Max Phase: Preclinical

Molecular Formula: C16H15F4N5

Molecular Weight: 353.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Fc1ccc2nc(NC3CCCCC3)c3nnc(C(F)(F)F)n3c2c1

Standard InChI:  InChI=1S/C16H15F4N5/c17-9-6-7-11-12(8-9)25-14(23-24-15(25)16(18,19)20)13(22-11)21-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H,21,22)

Standard InChI Key:  YCGCMMCDZGLLDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA306351

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

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: 353.32

Molecular Weight (Monoisotopic): 353.1264

AlogP: 4.18

#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: 3.25

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

Np Likeness Score: -1.68

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