ID: ALA72398
Chembl Id: CHEMBL72398
PubChem CID: 13385811
Max Phase: Preclinical
Molecular Formula: C12H12FN5
Molecular Weight: 245.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)Nc1nc2cc(F)ccc2n2cnnc12
Standard InChI: InChI=1S/C12H12FN5/c1-7(2)15-11-12-17-14-6-18(12)10-4-3-8(13)5-9(10)16-11/h3-7H,1-2H3,(H,15,16)
Standard InChI Key: WBKZPGMGAPLJGR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 245.26 | Molecular Weight (Monoisotopic): 245.1077 | AlogP: 2.24 | #Rotatable Bonds: 2 |
| 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: 1.55 | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -2.24 |
| 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] |
Source(1):
