ID: ALA3800295
Chembl Id: CHEMBL3800295
PubChem CID: 57406047
Max Phase: Preclinical
Molecular Formula: C20H18N8
Molecular Weight: 370.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCn1cc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cn1
Standard InChI: InChI=1S/C20H18N8/c1-2-8-27-13-16(11-23-27)18-12-22-20-25-24-19(28(20)26-18)10-14-5-6-17-15(9-14)4-3-7-21-17/h3-7,9,11-13H,2,8,10H2,1H3
Standard InChI Key: ZRDIAKGZSDJODF-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 370.42 | Molecular Weight (Monoisotopic): 370.1654 | AlogP: 2.93 | #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: 2.20 | CX LogD: 2.20 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.47 | Np Likeness Score: -2.00 |
| 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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