ID: ALA4170299
Chembl Id: CHEMBL4170299
PubChem CID: 145955125
Max Phase: Preclinical
Molecular Formula: C12H7F3N4
Molecular Weight: 264.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: FC(F)(F)c1ccc(-c2cn3ccnnc3n2)cc1
Standard InChI: InChI=1S/C12H7F3N4/c13-12(14,15)9-3-1-8(2-4-9)10-7-19-6-5-16-18-11(19)17-10/h1-7H
Standard InChI Key: HPWOCSVRUHNHOX-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: 264.21 | Molecular Weight (Monoisotopic): 264.0623 | AlogP: 2.81 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.74 | CX LogD: 1.74 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -2.09 |
| 1. Loubidi M, Jouha J, Tber Z, Khouili M, Suzenet F, Akssira M, Erdogan MA, Köse FA, Dagcı T, Armagan G, Saso L, Guillaumet G.. (2018) Efficient synthesis and first regioselective C-6 direct arylation of imidazo[2,1-c][1,2,4]triazine scaffold and their evaluation in H2O2-induced oxidative stress., 145 [PMID:29324335] [10.1016/j.ejmech.2017.12.081] |
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