ID: ALA309161
Chembl Id: CHEMBL309161
PubChem CID: 14783688
Max Phase: Preclinical
Molecular Formula: C16H17F4N5
Molecular Weight: 355.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)c1nc2ccc(F)cc2n2c(C(F)(F)F)nnc12
Standard InChI: InChI=1S/C16H17F4N5/c1-3-7-24(8-4-2)13-14-22-23-15(16(18,19)20)25(14)12-9-10(17)5-6-11(12)21-13/h5-6,9H,3-4,7-8H2,1-2H3
Standard InChI Key: INDRWHYFEWZDGQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 355.34 | Molecular Weight (Monoisotopic): 355.1420 | AlogP: 4.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.36 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -1.75 |
| 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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