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ID: ALA3288069
Max Phase: Preclinical
Molecular Formula: C26H28O4
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCC12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C26H28O4/c27-21-7-4-17(5-8-21)6-9-23(29)25-22(28)2-1-3-24(25)30-16-26-13-18-10-19(14-26)12-20(11-18)15-26/h1-9,18-20,27-28H,10-16H2/b9-6+
Standard InChI Key: FYODWTASMOUNKM-RMKNXTFCSA-N
Associated Targets(Human)
NCI-H23 49055 Activities
ACHN 49357 Activities
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MDA-MB-231 73002 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
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Mechanisms of Action
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Properties
| Molecular Weight: 404.51 | Molecular Weight (Monoisotopic): 404.1988 | AlogP: 5.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 6.20 | CX LogD: 5.82 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: 0.41 |
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):