ID: ALA3798746
Chembl Id: CHEMBL3798746
PubChem CID: 57406220
Max Phase: Preclinical
Molecular Formula: C22H21N9
Molecular Weight: 411.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cnc2ccc(Cc3nnc4ncc(-c5cnn(C6CCNCC6)c5)nn34)cc2c1
Standard InChI: InChI=1S/C22H21N9/c1-2-16-10-15(3-4-19(16)24-7-1)11-21-27-28-22-25-13-20(29-31(21)22)17-12-26-30(14-17)18-5-8-23-9-6-18/h1-4,7,10,12-14,18,23H,5-6,8-9,11H2
Standard InChI Key: ZLZSEIHHACDRON-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: 411.47 | Molecular Weight (Monoisotopic): 411.1920 | AlogP: 2.45 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.71 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.12 | CX LogP: 0.96 | CX LogD: -1.65 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.51 |
| 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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