ID: ALA3799192
Chembl Id: CHEMBL3799192
PubChem CID: 57405871
Max Phase: Preclinical
Molecular Formula: C20H14N6
Molecular Weight: 338.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1
Standard InChI: InChI=1S/C20H14N6/c1-2-5-15(6-3-1)18-13-22-20-24-23-19(26(20)25-18)12-14-8-9-17-16(11-14)7-4-10-21-17/h1-11,13H,12H2
Standard InChI Key: WVFHUXTXAPZXAI-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 |
|---|
| 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: 338.37 | Molecular Weight (Monoisotopic): 338.1280 | AlogP: 3.33 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.49 | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.53 |
| 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] |
Source(1):
