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ID: ALA150606
Max Phase: Preclinical
Molecular Formula: C19H16ClFN6O2
Molecular Weight: 414.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCn1cncn1
Standard InChI: InChI=1S/C19H16ClFN6O2/c1-28-17-7-13-16(8-18(17)29-5-4-27-11-22-9-25-27)23-10-24-19(13)26-15-3-2-12(20)6-14(15)21/h2-3,6-11H,4-5H2,1H3,(H,23,24,26)
Standard InChI Key: SXCPGBVLGDVEHO-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: 414.83 | Molecular Weight (Monoisotopic): 414.1007 | AlogP: 3.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 86.98 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.48 | CX LogP: 3.43 | CX LogD: 3.43 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.49 | Np Likeness Score: -1.91 |
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):