ID: ALA3798660
Chembl Id: CHEMBL3798660
PubChem CID: 57406042
Max Phase: Preclinical
Molecular Formula: C24H18N8
Molecular Weight: 418.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Cn2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)cc1
Standard InChI: InChI=1S/C24H18N8/c1-2-5-17(6-3-1)15-31-16-20(13-27-31)22-14-26-24-29-28-23(32(24)30-22)12-18-8-9-21-19(11-18)7-4-10-25-21/h1-11,13-14,16H,12,15H2
Standard InChI Key: BVJORHCDINGEOS-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: 418.46 | Molecular Weight (Monoisotopic): 418.1654 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| 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: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 6 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.85 |
| 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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