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ID: ALA4571241
Max Phase: Preclinical
Molecular Formula: C30H27FN4O5
Molecular Weight: 542.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
Standard InChI: InChI=1S/C30H27FN4O5/c1-6-17-7-9-23-20(11-17)28(36)27(16(2)35(23)3)29(37)34-18-8-10-24(21(31)12-18)40-30-19-13-25(38-4)26(39-5)14-22(19)32-15-33-30/h7-15H,6H2,1-5H3,(H,34,37)
Standard InChI Key: IKENQUDOTQBCJH-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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NTRK2 Tclin Neurotrophic tyrosine kinase receptor type 2 (3279 Activities)
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NTRK1 Tclin Nerve growth factor receptor Trk-A (7922 Activities)
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SLK Tchem Serine/threonine-protein kinase 2 (1640 Activities)
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MET Tclin Hepatocyte growth factor receptor (10718 Activities)
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MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
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MAP2K5 Tchem Dual specificity mitogen-activated protein kinase kinase 5 (650 Activities)
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STK10 Tchem Serine/threonine-protein kinase 10 (2119 Activities)
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KIT Tclin Stem cell growth factor receptor (10667 Activities)
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HIPK4 Tchem Homeodomain-interacting protein kinase 4 (1718 Activities)
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FLT3 Tclin Tyrosine-protein kinase receptor FLT3 (13481 Activities)
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DDR2 Tchem Discoidin domain-containing receptor 2 (2199 Activities)
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DDR1 Tchem Epithelial discoidin domain-containing receptor 1 (1050 Activities)
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CDK8 Tchem Cell division protein kinase 8 (1536 Activities)
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CDK11B Tchem PITSLRE serine/threonine-protein kinase CDC2L1 (327 Activities)
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AURKB Tchem Serine/threonine-protein kinase Aurora-B (6805 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BLK Tchem Tyrosine-protein kinase BLK (2498 Activities)
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ALK Tclin ALK tyrosine kinase receptor (7132 Activities)
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Associated Targets(non-human)
4T1 (1737 Activities)
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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: 542.57 | Molecular Weight (Monoisotopic): 542.1965 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.57 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.19 | CX Basic pKa: 2.56 | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -1.23 |
References
| 1. Tan L, Zhang Z, Gao D, Luo J, Tu ZC, Li Z, Peng L, Ren X, Ding K.. (2016) 4-Oxo-1,4-dihydroquinoline-3-carboxamide Derivatives as New Axl Kinase Inhibitors., 59 (14): [PMID:27379978] [10.1021/acs.jmedchem.6b00608] |
Source
Source(1):