ID: ALA3798974
Chembl Id: CHEMBL3798974
PubChem CID: 57406046
Max Phase: Preclinical
Molecular Formula: C19H14N6O
Molecular Weight: 342.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1cccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)c1
Standard InChI: InChI=1S/C19H14N6O/c26-14-5-3-4-12(8-14)17-11-21-19-23-22-18(25(19)24-17)9-13-10-20-16-7-2-1-6-15(13)16/h1-8,10-11,20,26H,9H2
Standard InChI Key: CWOSUCJDIVDBTO-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: 342.36 | Molecular Weight (Monoisotopic): 342.1229 | AlogP: 2.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 91.99 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.53 | CX Basic pKa: 0.67 | CX LogP: 2.53 | CX LogD: 2.52 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.96 |
| 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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