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ID: ALA147138
Max Phase: Preclinical
Molecular Formula: C16H14ClN3O2
Molecular Weight: 315.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OC
Standard InChI: InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H,18,19,20)
Standard InChI Key: LHGGYEWCVWOGFX-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: 315.76 | Molecular Weight (Monoisotopic): 315.0775 | AlogP: 4.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 56.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.67 | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.79 | Np Likeness Score: -1.04 |
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. Kawakami JK, Martinez Y, Sasaki B, Harris M, Kurata WE, Lau AF.. (2011) Investigation of a novel molecular descriptor for the lead optimization of 4-aminoquinazolines as vascular endothelial growth factor receptor-2 inhibitors: application for quantitative structure-activity relationship analysis in lead optimization., 21 (5): [PMID:21306896] [10.1016/j.bmcl.2011.01.037] |
Source
Source(1):