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ID: ALA478482
Max Phase: Preclinical
Molecular Formula: C22H16F6O
Molecular Weight: 410.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccccc2C(F)(F)F)CCC/C1=C\c1ccccc1C(F)(F)F
Standard InChI: InChI=1S/C22H16F6O/c23-21(24,25)18-10-3-1-6-14(18)12-16-8-5-9-17(20(16)29)13-15-7-2-4-11-19(15)22(26,27)28/h1-4,6-7,10-13H,5,8-9H2/b16-12+,17-13+
Standard InChI Key: UIVNNNYUCIGYPV-UNZYHPAISA-N
Associated Targets(Human)
HL-60 (67320 Activities)
HeLa (62764 Activities)
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IL6 Tclin Interleukin-6 (43 Activities)
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TNF Tclin TNF-alpha (1897 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: 410.36 | Molecular Weight (Monoisotopic): 410.1105 | AlogP: 6.94 | #Rotatable Bonds: 2 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.35 | CX LogD: 7.35 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.39 | Np Likeness Score: -0.57 |
References
| 1. Liang G, Shao L, Wang Y, Zhao C, Chu Y, Xiao J, Zhao Y, Li X, Yang S.. (2009) Exploration and synthesis of curcumin analogues with improved structural stability both in vitro and in vivo as cytotoxic agents., 17 (6): [PMID:19243951] [10.1016/j.bmc.2008.10.044] |
| 2. Chen T, Zhu G, Meng X, Zhang X.. (2020) Recent developments of small molecules with anti-inflammatory activities for the treatment of acute lung injury., 207 [PMID:32916382] [10.1016/j.ejmech.2020.112660] |
Source
Source(1):