ID: ALA3798542
Chembl Id: CHEMBL3798542
PubChem CID: 57405872
Max Phase: Preclinical
Molecular Formula: C27H20N6O
Molecular Weight: 444.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(COc2ccc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2)cc1
Standard InChI: InChI=1S/C27H20N6O/c1-2-5-19(6-3-1)18-34-23-11-9-21(10-12-23)25-17-29-27-31-30-26(33(27)32-25)16-20-8-13-24-22(15-20)7-4-14-28-24/h1-15,17H,16,18H2
Standard InChI Key: RQLMJLSBVGTUKX-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: 444.50 | Molecular Weight (Monoisotopic): 444.1699 | AlogP: 4.90 | #Rotatable Bonds: 6 |
| Polar Surface Area: 78.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.49 | CX LogP: 4.46 | CX LogD: 4.45 |
| Aromatic Rings: 6 | Heavy Atoms: 34 | QED Weighted: 0.36 | 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] |
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