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ID: ALA3288067
Max Phase: Preclinical
Molecular Formula: C22H24O4
Molecular Weight: 352.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCCC1CCCC1
Standard InChI: InChI=1S/C22H24O4/c23-18-11-8-17(9-12-18)10-13-20(25)22-19(24)6-3-7-21(22)26-15-14-16-4-1-2-5-16/h3,6-13,16,23-24H,1-2,4-5,14-15H2/b13-10+
Standard InChI Key: YHNREJVIVYOLEL-JLHYYAGUSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
NCI-H23 49055 Activities
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ACHN 49357 Activities
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PC-3 62116 Activities
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Nuclear factor NF-kappa-B complex 2307 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: 352.43 | Molecular Weight (Monoisotopic): 352.1675 | AlogP: 4.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 5.43 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 0.38 |
References
| 1. Venkateswararao E, Sharma VK, Yun J, Kim Y, Jung SH.. (2014) Anti-proliferative effect of chalcone derivatives through inactivation of NF-κB in human cancer cells., 22 (13): [PMID:24835787] [10.1016/j.bmc.2014.04.045] |
Source
Source(1):