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

ID: ALA6958

Chembl Id: CHEMBL6958

PubChem CID: 13385716

Max Phase: Preclinical

Molecular Formula: C14H17N5

Molecular Weight: 255.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCc1nnc2c(NC(C)C)nc3ccccc3n12

Standard InChI:  InChI=1S/C14H17N5/c1-4-12-17-18-14-13(15-9(2)3)16-10-7-5-6-8-11(10)19(12)14/h5-9H,4H2,1-3H3,(H,15,16)

Standard InChI Key:  PZAYUXVLYKQPMH-UHFFFAOYSA-N

Associated Targets(non-human)

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
Adora2b Adenosine receptors; A1 & A2 (886 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Rattus norvegicus (775804 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: 255.32Molecular Weight (Monoisotopic): 255.1484AlogP: 2.66#Rotatable Bonds: 3
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: 1.96CX LogP: 1.65CX LogD: 1.65
Aromatic Rings: 3Heavy Atoms: 19QED Weighted: 0.78Np Likeness Score: -1.92

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]

Source