ID: ALA5094925
Chembl Id: CHEMBL5094925
PubChem CID: 155187479
Max Phase: Preclinical
Molecular Formula: C12H9F3N6
Molecular Weight: 294.24
Molecule Type: Unknown
Associated Items:
Canonical SMILES: FC(F)(F)c1cc2c(NCc3ccncn3)ncnc2[nH]1
Standard InChI: InChI=1S/C12H9F3N6/c13-12(14,15)9-3-8-10(19-6-20-11(8)21-9)17-4-7-1-2-16-5-18-7/h1-3,5-6H,4H2,(H2,17,19,20,21)
Standard InChI Key: MCKSRTHXKXSQRZ-UHFFFAOYSA-N
| 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: Unknown | 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: 294.24 | Molecular Weight (Monoisotopic): 294.0841 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: 6.26 | CX LogP: 1.26 | CX LogD: 1.23 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.39 |
| 1. (2020) Compositions and methods of using the same for treatment of neurodegenerative and mitochondrial disease, |
Source(1):
