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ID: ALA3288072
Max Phase: Preclinical
Molecular Formula: C22H26O4
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(OCCC(C)(C)C)c1C(=O)/C=C/c1ccc(O)cc1
Standard InChI: InChI=1S/C22H26O4/c1-22(2,3)14-15-26-20-7-5-6-19(25-4)21(20)18(24)13-10-16-8-11-17(23)12-9-16/h5-13,23H,14-15H2,1-4H3/b13-10+
Standard InChI Key: FZIHOGAGTSZGSY-JLHYYAGUSA-N
Associated Targets(Human)
ACHN 49357 Activities
NCI-H23 49055 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
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
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Properties
| Molecular Weight: 354.45 | Molecular Weight (Monoisotopic): 354.1831 | AlogP: 5.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.03 | CX Basic pKa: | CX LogP: 5.18 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: 0.25 |
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):