ID: ALA3798590
Chembl Id: CHEMBL3798590
PubChem CID: 57406219
Max Phase: Preclinical
Molecular Formula: C27H29N9O2
Molecular Weight: 511.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(Cc5ccc6ncccc6c5)n4n3)cn2)CC1
Standard InChI: InChI=1S/C27H29N9O2/c1-27(2,3)38-26(37)34-11-8-21(9-12-34)35-17-20(15-30-35)23-16-29-25-32-31-24(36(25)33-23)14-18-6-7-22-19(13-18)5-4-10-28-22/h4-7,10,13,15-17,21H,8-9,11-12,14H2,1-3H3
Standard InChI Key: YNGFALOUSKCJJX-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 |
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| Molecular Weight: 511.59 | Molecular Weight (Monoisotopic): 511.2444 | AlogP: 4.09 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.22 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.49 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.62 |
| 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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