ID: ALA308592
Chembl Id: CHEMBL308592
PubChem CID: 14783676
Max Phase: Preclinical
Molecular Formula: C14H16ClN5
Molecular Weight: 289.77
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1nnc2c(NC(C)C)nc3c(Cl)cccc3n12
Standard InChI: InChI=1S/C14H16ClN5/c1-4-11-18-19-14-13(16-8(2)3)17-12-9(15)6-5-7-10(12)20(11)14/h5-8H,4H2,1-3H3,(H,16,17)
Standard InChI Key: QIFABXNPMWWNLY-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: 289.77 | Molecular Weight (Monoisotopic): 289.1094 | AlogP: 3.31 | #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: 1.99 | CX LogP: 2.25 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -1.88 |
| 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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