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ID: ALA538214
Max Phase: Preclinical
Molecular Formula: C18H11F3O3
Molecular Weight: 332.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(/C=C/c2ccc(OC(F)(F)F)cc2)oc2ccccc12
Standard InChI: InChI=1S/C18H11F3O3/c19-18(20,21)24-13-8-5-12(6-9-13)7-10-14-11-16(22)15-3-1-2-4-17(15)23-14/h1-11H/b10-7+
Standard InChI Key: GYZWAZAZEOTJDX-JXMROGBWSA-N
Associated Targets(Human)
A549 127892 Activities
HeLa 62764 Activities
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PC-3 62116 Activities
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OVCAR 348 Activities
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AGS 1999 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: 332.28 | Molecular Weight (Monoisotopic): 332.0660 | AlogP: 4.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -0.12 |
References
| 1. Shaw AY, Chang CY, Liau HH, Lu PJ, Chen HL, Yang CN, Li HY.. (2009) Synthesis of 2-styrylchromones as a novel class of antiproliferative agents targeting carcinoma cells., 44 (6): [PMID:19246129] [10.1016/j.ejmech.2009.01.034] |
| 2. Lin C, Lu P, Yang C, Hulme C, Shaw AY. (2013) Structureactivity relationship study of growth inhibitory 2-styrylchromones against carcinoma cells, 22 (5): [10.1007/s00044-012-0232-6] |
Source
Source(1):