ID: ALA4455924
Chembl Id: CHEMBL4455924
PubChem CID: 155524420
Max Phase: Preclinical
Molecular Formula: C28H20ClFN4O3
Molecular Weight: 514.94
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cccc(-n2c(=O)c(C(=O)Nc3ccc(Oc4ccnc(N)c4Cl)c(F)c3)cc3ccccc32)c1
Standard InChI: InChI=1S/C28H20ClFN4O3/c1-16-5-4-7-19(13-16)34-22-8-3-2-6-17(22)14-20(28(34)36)27(35)33-18-9-10-23(21(30)15-18)37-24-11-12-32-26(31)25(24)29/h2-15H,1H3,(H2,31,32)(H,33,35)
Standard InChI Key: DWIPQDWCKZDLHZ-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: Unknown | 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: 514.94 | Molecular Weight (Monoisotopic): 514.1208 | AlogP: 6.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.13 | CX Basic pKa: 5.97 | CX LogP: 5.45 | CX LogD: 5.43 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: -1.53 |
| 1. Cui H, Peng X, Liu J, Ma C, Ji Y, Zhang W, Geng M, Li Y.. (2016) Design, synthesis and biological evaluation of c-Met kinase inhibitors bearing 2-oxo-1,2-dihydroquinoline scaffold., 26 (18): [PMID:27524312] [10.1016/j.bmcl.2016.07.077] |
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