ID: ALA72052
Chembl Id: CHEMBL72052
Cas Number: 91895-49-7
PubChem CID: 13385711
Max Phase: Preclinical
Molecular Formula: C11H11N5
Molecular Weight: 213.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nnc2c(N)nc3ccccc3n12
Standard InChI: InChI=1S/C11H11N5/c1-2-9-14-15-11-10(12)13-7-5-3-4-6-8(7)16(9)11/h3-6H,2H2,1H3,(H2,12,13)
Standard InChI Key: OCIBVLGWPDAOAZ-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: 213.24 | Molecular Weight (Monoisotopic): 213.1014 | AlogP: 1.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.10 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.98 | CX LogP: 0.58 | CX LogD: 0.58 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: -1.74 |
| 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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