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ID: ALA3286414
Max Phase: Preclinical
Molecular Formula: C21H22O4
Molecular Weight: 338.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)cc1)c1c(O)cccc1OCC1CCCC1
Standard InChI: InChI=1S/C21H22O4/c22-17-11-8-15(9-12-17)10-13-19(24)21-18(23)6-3-7-20(21)25-14-16-4-1-2-5-16/h3,6-13,16,22-23H,1-2,4-5,14H2/b13-10+
Standard InChI Key: CHIKRZLWWZVECI-JLHYYAGUSA-N
Associated Targets(Human)
PC-3 62116 Activities
NCI-H23 49055 Activities
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MDA-MB-231 73002 Activities
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ACHN 49357 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: 338.40 | Molecular Weight (Monoisotopic): 338.1518 | AlogP: 4.56 | #Rotatable Bonds: 6 |
| 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: 5.45 | CX LogD: 5.07 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 0.28 |
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):