ID: ALA307187
Chembl Id: CHEMBL307187
PubChem CID: 13385798
Max Phase: Preclinical
Molecular Formula: C10H5ClF3N5
Molecular Weight: 287.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1nc2ccc(Cl)cc2n2c(C(F)(F)F)nnc12
Standard InChI: InChI=1S/C10H5ClF3N5/c11-4-1-2-5-6(3-4)19-8(7(15)16-5)17-18-9(19)10(12,13)14/h1-3H,(H2,15,16)
Standard InChI Key: QUSCPIBPKZVRNS-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: 287.63 | Molecular Weight (Monoisotopic): 287.0186 | AlogP: 2.53 | #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: 0.21 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: -1.67 |
| 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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