ID: ALA312744
Chembl Id: CHEMBL312744
PubChem CID: 13385807
Max Phase: Preclinical
Molecular Formula: C10H9N5O
Molecular Weight: 215.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2c(c1)nc(N)c1nncn12
Standard InChI: InChI=1S/C10H9N5O/c1-16-6-2-3-8-7(4-6)13-9(11)10-14-12-5-15(8)10/h2-5H,1H3,(H2,11,13)
Standard InChI Key: PQDMOVHFEJISKE-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 215.22 | Molecular Weight (Monoisotopic): 215.0807 | AlogP: 0.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.33 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.68 | CX LogP: -0.41 | CX LogD: -0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: -1.50 |
| 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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