ID: ALA3798623
Chembl Id: CHEMBL3798623
PubChem CID: 57406221
Max Phase: Preclinical
Molecular Formula: C20H13N7O2
Molecular Weight: 383.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)c1
Standard InChI: InChI=1S/C20H13N7O2/c28-27(29)16-5-1-3-15(11-16)18-12-22-20-24-23-19(26(20)25-18)10-13-6-7-17-14(9-13)4-2-8-21-17/h1-9,11-12H,10H2
Standard InChI Key: BVRLCHQECMUEGV-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: 383.37 | Molecular Weight (Monoisotopic): 383.1131 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.49 | CX LogP: 2.83 | CX LogD: 2.83 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.35 | Np Likeness Score: -1.80 |
| 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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