ID: ALA2431834
Chembl Id: CHEMBL2431834
PubChem CID: 59341847
Max Phase: Preclinical
Molecular Formula: C19H16N8
Molecular Weight: 356.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H](c1ccc2ncccc2c1)n1nnc2ncc(-c3cnn(C)c3)nc21
Standard InChI: InChI=1S/C19H16N8/c1-12(13-5-6-16-14(8-13)4-3-7-20-16)27-19-18(24-25-27)21-10-17(23-19)15-9-22-26(2)11-15/h3-12H,1-2H3/t12-/m0/s1
Standard InChI Key: VKIVUAVVIMZCSX-LBPRGKRZSA-N
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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: 356.39 | Molecular Weight (Monoisotopic): 356.1498 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 87.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.48 | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.49 | Np Likeness Score: -1.84 |
| 1. Cui JJ, Shen H, Tran-Dubé M, Nambu M, McTigue M, Grodsky N, Ryan K, Yamazaki S, Aguirre S, Parker M, Li Q, Zou H, Christensen J.. (2013) Lessons from (S)-6-(1-(6-(1-methyl-1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)ethyl)quinoline (PF-04254644), an inhibitor of receptor tyrosine kinase c-Met with high protein kinase selectivity but broad phosphodiesterase family inhibition leading to myocardial degeneration in rats., 56 (17): [PMID:23944843] [10.1021/jm400926x] |
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