ID: ALA3799231
Chembl Id: CHEMBL3799231
PubChem CID: 57406045
Max Phase: Preclinical
Molecular Formula: C19H13BrN6
Molecular Weight: 405.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Brc1ccc(-c2cnc3nnc(Cc4c[nH]c5ccccc45)n3n2)cc1
Standard InChI: InChI=1S/C19H13BrN6/c20-14-7-5-12(6-8-14)17-11-22-19-24-23-18(26(19)25-17)9-13-10-21-16-4-2-1-3-15(13)16/h1-8,10-11,21H,9H2
Standard InChI Key: TWNJPOVZLPPMMG-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: 405.26 | Molecular Weight (Monoisotopic): 404.0385 | AlogP: 4.02 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.67 | CX LogP: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 5 | Heavy Atoms: 26 | QED Weighted: 0.49 | Np Likeness Score: -1.34 |
| 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):
