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

ID: ALA72177

Chembl Id: CHEMBL72177

PubChem CID: 13385740

Max Phase: Preclinical

Molecular Formula: C14H16ClN5

Molecular Weight: 289.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1nnc2c(NC(C)C)nc3ccc(Cl)cc3n12

Standard InChI:  InChI=1S/C14H16ClN5/c1-4-12-18-19-14-13(16-8(2)3)17-10-6-5-9(15)7-11(10)20(12)14/h5-8H,4H2,1-3H3,(H,16,17)

Standard InChI Key:  JORCMIACBHYGGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA72177

   (8-Chloro-1-ethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-isopropyl-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: 289.77

Molecular Weight (Monoisotopic): 289.1094

AlogP: 3.31

#Rotatable Bonds: 3

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: 1.96

CX LogP: 2.25

CX LogD: 2.25

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.80

Np Likeness Score: -2.07

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