ID: ALA4159983
Chembl Id: CHEMBL4159983
PubChem CID: 20222153
Max Phase: Preclinical
Molecular Formula: C11H8N4
Molecular Weight: 196.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2cn3ccnnc3n2)cc1
Standard InChI: InChI=1S/C11H8N4/c1-2-4-9(5-3-1)10-8-15-7-6-12-14-11(15)13-10/h1-8H
Standard InChI Key: JBGJNONELWVWIM-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: 196.21 | Molecular Weight (Monoisotopic): 196.0749 | AlogP: 1.79 | #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: 0.86 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 15 | QED Weighted: 0.60 | Np Likeness Score: -2.07 |
| 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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