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ID: ALA2281490
Max Phase: Preclinical
Molecular Formula: C20H18O5
Molecular Weight: 338.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/c2cc(=O)c3ccccc3o2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18O5/c1-22-18-10-13(11-19(23-2)20(18)24-3)8-9-14-12-16(21)15-6-4-5-7-17(15)25-14/h4-12H,1-3H3/b9-8+
Standard InChI Key: WXGYIDHHCFWTDL-CMDGGOBGSA-N
Associated Targets(Human)
SW-620 52400 Activities
OVCAR 348 Activities
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HeLa 62764 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: 338.36 | Molecular Weight (Monoisotopic): 338.1154 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: 0.41 |
References
| 1. 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):