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ID: ALA2323720
Max Phase: Preclinical
Molecular Formula: C21H22F2O6
Molecular Weight: 408.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CCC(=O)/C=C(\O)CCc2cc(F)c(O)c(OC)c2)cc(F)c1O
Standard InChI: InChI=1S/C21H22F2O6/c1-28-18-9-12(7-16(22)20(18)26)3-5-14(24)11-15(25)6-4-13-8-17(23)21(27)19(10-13)29-2/h7-11,24,26-27H,3-6H2,1-2H3/b14-11-
Standard InChI Key: KIMWKFAYRGHLRD-KAMYIIQDSA-N
Associated Targets(Human)
Retinoic acid receptor 39 Activities
Retinoid X receptor 114 Activities
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Glucocorticoid receptor 14987 Activities
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Retinoic acid receptor RXR-alpha/Vitamin D3 receptor 15 Activities
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Vitamin D receptor 26531 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: 408.40 | Molecular Weight (Monoisotopic): 408.1384 | AlogP: 3.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.24 | CX Basic pKa: | CX LogP: 4.09 | CX LogD: 4.03 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.43 | Np Likeness Score: 0.35 |
References
| 1. Batie S, Lee JH, Jama RA, Browder DO, Montano LA, Huynh CC, Marcus LM, Tsosie DG, Mohammed Z, Trang V, Marshall PA, Jurutka PW, Wagner CE.. (2013) Synthesis and biological evaluation of halogenated curcumin analogs as potential nuclear receptor selective agonists., 21 (3): [PMID:23276449] [10.1016/j.bmc.2012.11.033] |
Source
Source(1):