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ID: ALA433936
Max Phase: Preclinical
Molecular Formula: C19H18ClFN2O4
Molecular Weight: 392.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOc1cc2nccc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
Standard InChI: InChI=1S/C19H18ClFN2O4/c1-25-5-6-27-19-10-15-11(7-18(19)26-2)14(3-4-22-15)23-16-9-17(24)12(20)8-13(16)21/h3-4,7-10,24H,5-6H2,1-2H3,(H,22,23)
Standard InChI Key: QGRWLEOULVUBBC-UHFFFAOYSA-N
Associated Targets(Human)
Vascular endothelial growth factor receptor 1 6262 Activities
Vascular endothelial growth factor receptor 2 20924 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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VEGF-receptor 2 and Fibroblast growth factor receptor 1 50 Activities
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Molecule Features
| 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 |
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: 392.81 | Molecular Weight (Monoisotopic): 392.0939 | AlogP: 4.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 72.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.08 | CX Basic pKa: 7.48 | CX LogP: 3.06 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: -0.93 |
References
| 1. Hennequin LF, Thomas AP, Johnstone C, Stokes ES, Plé PA, Lohmann JJ, Ogilvie DJ, Dukes M, Wedge SR, Curwen JO, Kendrew J, Lambert-van der Brempt C.. (1999) Design and structure-activity relationship of a new class of potent VEGF receptor tyrosine kinase inhibitors., 42 (26): [PMID:10639280] [10.1021/jm990345w] |
| 2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds, [10.6019/CHEMBL3301361] |
Source
Source(2):