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ID: ALA147180
Max Phase: Preclinical
Molecular Formula: C21H22ClFN4O2
Molecular Weight: 416.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCN1CCCC1
Standard InChI: InChI=1S/C21H22ClFN4O2/c1-28-19-11-15-18(12-20(19)29-9-8-27-6-2-3-7-27)24-13-25-21(15)26-17-5-4-14(22)10-16(17)23/h4-5,10-13H,2-3,6-9H2,1H3,(H,24,25,26)
Standard InChI Key: MRGFIKKMPYGMGF-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: 416.88 | Molecular Weight (Monoisotopic): 416.1415 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 59.51 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.49 | CX LogP: 4.32 | CX LogD: 3.20 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.64 |
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):