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ID: ALA593439
Max Phase: Preclinical
Molecular Formula: C19H20O5
Molecular Weight: 328.36
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (E)-2,3',4,4'-Tetramethoxychalcone
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1ccc(/C=C/C(=O)c2ccc(OC)c(OC)c2)c(OC)c1
Standard InChI: InChI=1S/C19H20O5/c1-21-15-8-5-13(18(12-15)23-3)6-9-16(20)14-7-10-17(22-2)19(11-14)24-4/h5-12H,1-4H3/b9-6+
Standard InChI Key: NCQCJVGPIRLGGF-RMKNXTFCSA-N
Associated Targets(Human)
K562 73714 Activities
SGC-7901 2773 Activities
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HT-29 80576 Activities
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Associated Targets(non-human)
RAW264.7 28094 Activities
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MAP kinase p38 226 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: 328.36 | Molecular Weight (Monoisotopic): 328.1311 | AlogP: 3.62 | #Rotatable Bonds: 7 |
| Polar Surface Area: 53.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.26 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.15 |
References
| 1. Ducki S, Rennison D, Woo M, Kendall A, Chabert JF, McGown AT, Lawrence NJ.. (2009) Combretastatin-like chalcones as inhibitors of microtubule polymerization. Part 1: synthesis and biological evaluation of antivascular activity., 17 (22): [PMID:19837593] [10.1016/j.bmc.2009.09.039] |
| 2. Wu J, Li J, Cai Y, Pan Y, Ye F, Zhang Y, Zhao Y, Yang S, Li X, Liang G.. (2011) Evaluation and discovery of novel synthetic chalcone derivatives as anti-inflammatory agents., 54 (23): [PMID:21988173] [10.1021/jm200946h] |
| 3. Wu J, Wang C, Cai Y, Peng J, Liang D, Zhao Y, Yang S, Li X, Wu X, Liang G. (2012) Synthesis and crystal structure of chalcones as well as on cytotoxicity and antibacterial properties, 21 (4): [10.1007/s00044-011-9549-9] |
| 4. Cossar PJ, Ma C, Gordon CP, Ambrus JI, Lewis PJ, McCluskey A.. (2017) Identification and validation of small molecule modulators of the NusB-NusE interaction., 27 (2): [PMID:27964882] [10.1016/j.bmcl.2016.11.091] |
Source
Source(1):