ID: ALA73039
Chembl Id: CHEMBL73039
PubChem CID: 13385836
Max Phase: Preclinical
Molecular Formula: C9H6FN5
Molecular Weight: 203.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ccc(F)cc2n2cnnc12
Standard InChI: InChI=1S/C9H6FN5/c10-5-1-2-6-7(3-5)15-4-12-14-9(15)8(11)13-6/h1-4H,(H2,11,13)
Standard InChI Key: MBAGJWFMDCWDHL-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: 203.18 | Molecular Weight (Monoisotopic): 203.0607 | AlogP: 1.00 | #Rotatable Bonds: ┄ |
| 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: 1.73 | CX LogP: -0.11 | CX LogD: -0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.59 | Np Likeness Score: -2.07 |
| 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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