ID: ALA3798619
Chembl Id: CHEMBL3798619
PubChem CID: 57407325
Max Phase: Preclinical
Molecular Formula: C26H20N6O
Molecular Weight: 432.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(COc2ccc(-c3cnc4nnc(Cc5c[nH]c6ccccc56)n4n3)cc2)cc1
Standard InChI: InChI=1S/C26H20N6O/c1-2-6-18(7-3-1)17-33-21-12-10-19(11-13-21)24-16-28-26-30-29-25(32(26)31-24)14-20-15-27-23-9-5-4-8-22(20)23/h1-13,15-16,27H,14,17H2
Standard InChI Key: ODOOSJSQYKPPMA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 432.49 | Molecular Weight (Monoisotopic): 432.1699 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.67 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.13 |
| 1. Zhan Z, Peng X, Liu Q, Chen F, Ji Y, Yao S, Xi Y, Lin Y, Chen T, Xu Y, Ai J, Geng M, Duan W.. (2016) Discovery of 6-(difluoro(6-(4-fluorophenyl)-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl)quinoline as a highly potent and selective c-Met inhibitor., 116 [PMID:27061987] [10.1016/j.ejmech.2016.03.076] |
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