ID: ALA428502
Chembl Id: CHEMBL428502
PubChem CID: 13385770
Max Phase: Preclinical
Molecular Formula: C13H14ClN5
Molecular Weight: 275.74
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCNc1nc2cc(Cl)ccc2n2c(CC)nnc12
Standard InChI: InChI=1S/C13H14ClN5/c1-3-11-17-18-13-12(15-4-2)16-9-7-8(14)5-6-10(9)19(11)13/h5-7H,3-4H2,1-2H3,(H,15,16)
Standard InChI Key: AYZQWMCEFVIUBZ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 275.74 | Molecular Weight (Monoisotopic): 275.0938 | AlogP: 2.93 | #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: 1.94 | CX LogP: 1.84 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -2.31 |
| 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] |
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