ID: ALA4161301
Chembl Id: CHEMBL4161301
PubChem CID: 145958920
Max Phase: Preclinical
Molecular Formula: C18H14N4O
Molecular Weight: 302.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2nc3nnccn3c2-c2ccccc2)cc1
Standard InChI: InChI=1S/C18H14N4O/c1-23-15-9-7-13(8-10-15)16-17(14-5-3-2-4-6-14)22-12-11-19-21-18(22)20-16/h2-12H,1H3
Standard InChI Key: YEULABDZMQQVSQ-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 |
|---|
| 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: 302.34 | Molecular Weight (Monoisotopic): 302.1168 | AlogP: 3.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -1.16 |
| 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] |
Source(1):
