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ID: ALA356658
Max Phase: Preclinical
Molecular Formula: C23H26ClFN4O4
Molecular Weight: 476.94
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCOCCN1CCOCC1
Standard InChI: InChI=1S/C23H26ClFN4O4/c1-30-21-13-17-20(26-15-27-23(17)28-19-3-2-16(24)12-18(19)25)14-22(21)33-11-10-32-9-6-29-4-7-31-8-5-29/h2-3,12-15H,4-11H2,1H3,(H,26,27,28)
Standard InChI Key: SPRJHDMLXZXXRJ-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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Associated Targets(non-human)
Mus musculus 284745 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: 476.94 | Molecular Weight (Monoisotopic): 476.1627 | AlogP: 3.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 77.97 | 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: 6.76 | CX LogP: 3.64 | CX LogD: 3.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.44 | Np Likeness Score: -1.76 |
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] |
Source
Source(1):