ID: ALA3798174
Chembl Id: CHEMBL3798174
PubChem CID: 57406043
Max Phase: Preclinical
Molecular Formula: C23H15N7
Molecular Weight: 389.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1cnc2ccc(Cc3nnc4ncc(-c5cnc6ccccc6c5)nn34)cc2c1
Standard InChI: InChI=1S/C23H15N7/c1-2-6-19-17(4-1)12-18(13-25-19)21-14-26-23-28-27-22(30(23)29-21)11-15-7-8-20-16(10-15)5-3-9-24-20/h1-10,12-14H,11H2
Standard InChI Key: IGSBUFFQHAFSOT-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: 389.42 | Molecular Weight (Monoisotopic): 389.1389 | AlogP: 3.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.53 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 6 | Heavy Atoms: 30 | QED Weighted: 0.46 | Np Likeness Score: -1.36 |
| 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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