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ID: ALA150826
Max Phase: Preclinical
Molecular Formula: C18H17ClFN3O4
Molecular Weight: 393.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCOc1cc2nncc(Nc3cc(O)c(Cl)cc3F)c2cc1OC
Standard InChI: InChI=1S/C18H17ClFN3O4/c1-25-3-4-27-18-8-13-10(5-17(18)26-2)15(9-21-23-13)22-14-7-16(24)11(19)6-12(14)20/h5-9,24H,3-4H2,1-2H3,(H,22,23)
Standard InChI Key: JDPAKZCGVWMFFH-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: 393.80 | Molecular Weight (Monoisotopic): 393.0892 | AlogP: 3.91 | #Rotatable Bonds: 7 |
| Polar Surface Area: 85.73 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.81 | CX Basic pKa: 6.20 | CX LogP: 2.55 | CX LogD: 2.50 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -1.10 |
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. Yu H, Wang Z, Zhang L, Zhang J, Huang Q.. (2007) Pharmacophore modeling and in silico screening for new KDR kinase inhibitors., 17 (8): [PMID:17306530] [10.1016/j.bmcl.2007.01.089] |
| 3. 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):