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

ID: ALA302511

Chembl Id: CHEMBL302511

PubChem CID: 13385810

Max Phase: Preclinical

Molecular Formula: C18H16ClN5

Molecular Weight: 337.81

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)Nc1nc2ccc(Cl)cc2n2c(-c3ccccc3)nnc12

Standard InChI: InChI=1S/C18H16ClN5/c1-11(2)20-16-18-23-22-17(12-6-4-3-5-7-12)24(18)15-10-13(19)8-9-14(15)21-16/h3-11H,1-2H3,(H,20,21)

Standard InChI Key: FCSAYHXPCNJZPC-UHFFFAOYSA-N

Parent:

ALA302511
(8-Chloro-1-phenyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)-isopropyl-amine

Rattus norvegicus (775804 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora1 Adenosine A1 receptor (6163 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Adora2b Adenosine A2 receptor (1828 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pde1c Phosphodiesterase 1 (126 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 337.81	Molecular Weight (Monoisotopic): 337.1094	AlogP: 4.42	#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: 1.37	CX LogP: 3.46	CX LogD: 3.46
Aromatic Rings: 4	Heavy Atoms: 24	QED Weighted: 0.60	Np Likeness Score: -1.77

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(1):