| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4539641
Max Phase: Preclinical
Molecular Formula: C27H17Cl2FN4O3
Molecular Weight: 535.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1nccc(Oc2ccc(NC(=O)c3cc4ccccc4n(-c4cccc(Cl)c4)c3=O)cc2F)c1Cl
Standard InChI: InChI=1S/C27H17Cl2FN4O3/c28-16-5-3-6-18(13-16)34-21-7-2-1-4-15(21)12-19(27(34)36)26(35)33-17-8-9-22(20(30)14-17)37-23-10-11-32-25(31)24(23)29/h1-14H,(H2,31,32)(H,33,35)
Standard InChI Key: XRGRKAJGSHLEJM-UHFFFAOYSA-N
Associated Targets(Human)
EBC-1 148 Activities
Hepatocyte growth factor receptor 10718 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 535.36 | Molecular Weight (Monoisotopic): 534.0662 | AlogP: 6.46 | #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: 5.54 | CX LogD: 5.52 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.54 |
References
| 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] |
Source
Source(1):