ID: ALA3799924
Chembl Id: CHEMBL3799924
PubChem CID: 57405876
Max Phase: Preclinical
Molecular Formula: C19H16N8
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
Standard InChI: InChI=1S/C19H16N8/c1-2-26-12-15(10-22-26)17-11-21-19-24-23-18(27(19)25-17)9-13-5-6-16-14(8-13)4-3-7-20-16/h3-8,10-12H,2,9H2,1H3
Standard InChI Key: JETQBCUUZYCKST-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: 356.39 | Molecular Weight (Monoisotopic): 356.1498 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.49 | CX LogP: 1.67 | CX LogD: 1.67 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -2.05 |
| 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):
