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ID: ALA1801961
Max Phase: Preclinical
Molecular Formula: C16H11F3O
Molecular Weight: 276.26
Molecule Type: Small molecule
Associated Items:
ID: ALA1801961
Max Phase: Preclinical
Molecular Formula: C16H11F3O
Molecular Weight: 276.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(/C=C/c1ccccc1C(F)(F)F)c1ccccc1
Standard InChI: InChI=1S/C16H11F3O/c17-16(18,19)14-9-5-4-6-12(14)10-11-15(20)13-7-2-1-3-8-13/h1-11H/b11-10+
Standard InChI Key: NUNGHCGIWAQKCC-ZHACJKMWSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 276.26 | Molecular Weight (Monoisotopic): 276.0762 | AlogP: 4.60 | #Rotatable Bonds: 3 |
Polar Surface Area: 17.07 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: -0.65 |
1. Kumar V, Kumar S, Hassan M, Wu H, Thimmulappa RK, Kumar A, Sharma SK, Parmar VS, Biswal S, Malhotra SV.. (2011) Novel chalcone derivatives as potent Nrf2 activators in mice and human lung epithelial cells., 54 (12): [PMID:21539383] [10.1021/jm2002348] |
2. Kim YS, Kumar V, Lee S, Iwai A, Neckers L, Malhotra SV, Trepel JB.. (2012) Methoxychalcone inhibitors of androgen receptor translocation and function., 22 (5): [PMID:22310230] [10.1016/j.bmcl.2011.12.141] |
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. Sharma MC. (2013) Molecular modeling studies of substituted 3,4-dihydroxychalcone derivatives as 5-lipoxygenase and cyclooxygenase inhibitors, [10.1007/s00044-013-0745-7] |
5. Bist G, Pun NT, Magar TB, Shrestha A, Oh HJ, Khakurel A, Park PH, Lee ES.. (2017) Inhibition of LPS-stimulated ROS production by fluorinated and hydroxylated chalcones in RAW 264.7 macrophages with structure-activity relationship study., 27 (5): [PMID:28159411] [10.1016/j.bmcl.2017.01.061] |
6. Iacovino LG, Pinzi L, Facchetti G, Bortolini B, Christodoulou MS, Binda C, Rastelli G, Rimoldi I, Passarella D, Di Paolo ML, Dalla Via L.. (2021) Promising Non-cytotoxic Monosubstituted Chalcones to Target Monoamine Oxidase-B., 12 (7.0): [PMID:34262643] [10.1021/acsmedchemlett.1c00238] |
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