Diethyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl-amine

ID: ALA7033

Chembl Id: CHEMBL7033

PubChem CID: 654516

Max Phase: Preclinical

Molecular Formula: C13H15N5

Molecular Weight: 241.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)c1nc2ccccc2n2cnnc12

Standard InChI:  InChI=1S/C13H15N5/c1-3-17(4-2)12-13-16-14-9-18(13)11-8-6-5-7-10(11)15-12/h5-9H,3-4H2,1-2H3

Standard InChI Key:  KTRZFDUOUIVFLG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA7033

   Diethyl-[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: 241.30

Molecular Weight (Monoisotopic): 241.1327

AlogP: 2.12

#Rotatable Bonds: 3

Polar Surface Area: 46.32

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.42

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.70

Np Likeness Score: -1.93

References

1. Trivedi BK, Bruns RF..  (1988)  [1,2,4]Triazolo[4,3-a]quinoxalin-4-amines: a new class of A1 receptor selective adenosine antagonists.,  31  (5): [PMID:3361571] [10.1021/jm00400a021]

2. 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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays