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ID: ALA3288071
Max Phase: Preclinical
Molecular Formula: C21H25NO5S
Molecular Weight: 403.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)CCOc1cccc(O)c1C(=O)/C=C/c1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C21H25NO5S/c1-21(2,3)13-14-27-19-6-4-5-17(23)20(19)18(24)12-9-15-7-10-16(11-8-15)28(22,25)26/h4-12,23H,13-14H2,1-3H3,(H2,22,25,26)/b12-9+
Standard InChI Key: YNSPATKHOBRQFT-FMIVXFBMSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B complex 2307 Activities
MDA-MB-231 73002 Activities
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NCI-H23 49055 Activities
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PC-3 62116 Activities
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ACHN 49357 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: 403.50 | Molecular Weight (Monoisotopic): 403.1453 | AlogP: 3.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.69 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.26 | CX Basic pKa: | CX LogP: 4.60 | CX LogD: 4.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.26 |
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):