基本情報
- CAS
221246-34-0- 標準SMILES
O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O- InChIKey
CMLNDCUXASGBMQ-NQUQXYBYSA-N- 分子式
- C24H31F3O5
- 平均分子量
- 456.5 g/mol
- 単同位体質量
- 456.21235857
名称と識別子
- 優先名称
- (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid
- IUPAC
- (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid
- 英語名
- 17-Trifluoromethylphenyl trinor prostaglandin f2alpha
- 分子式
- C24H31F3O5
- 分子量
- 456.5
名称と別名
CHEMBL287080(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid17-trifluoromethylphenyl trinor Prostaglandin F2|A(Z)-7-((1R,2R,3R,5S)-3,5-Dihydroxy-2-((S,E)-3-hydroxy-5-(3-(trifluoromethyl)phenyl)pent-1-en-1-yl)cyclopentyl)hept-5-enoic acidorb1692440SCHEMBL21924053DTXSID50849507HMS3648J22(5Z)-7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-[(1E,3S)-3-Hydroxy-5-[3-(Trifluoromethyl)Phenyl]-1-Penten-1-Yl]Cyclopentyl]-5-Heptenoic AcidBDBM50090133AKOS040756133PD021072
名称をさらに表示
CMLNDCUXASGBMQ-NQUQXYBYSA-N17-trifluoromethylphenyl trinor Prostaglandin F2α17-Trifluoromethylphenyl trinor prostaglandin f2alpha9ALPHA,11ALPHA,15S-TRIHYDROXY-17-TRIFLUOROMETHYLPHENYL-18,19,20-TRINOR-PROSTA-5Z,13E-DIEN-1-OIC ACID5-Heptenoic acid, 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]-1-penten-1-yl]cyclopentyl]-, (5Z)-
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 98 Ų
- 水素結合供与体数
- 4
- 水素結合受容体数
- 8
- 回転可能結合数
- 11
- 重原子数
- 32
- 形式電荷
- 0
- 複雑度
- 634
物理化学的性質
- 沸点
- 593 · 593.0±50.0 °C(Predicted)
- 比重(密度)
- 1.296 · 1.296±0.06 g/cm3(Predicted)
- 貯蔵温度
- -20 °C · Store at -20°C
- 溶解性
- 30 mg/ml; · DMF: 30 mg/ml; DMSO: 25 mg/ml; Ethanol: 50 mg/ml; PBS (pH 7.2): 1 mg/ml
- 酸解離定数(Pka)
- 4.76 · 4.76±0.10(Predicted)
化学と産業
応用分野
説明A number of 17-phenyl trinor prostaglandin F2α (17-phenyl trinor PGF2α) derivatives have been approved for the treatment of glaucoma. Of these, the unsubstituted or meta-substituted aromatic derivatives are the most potent FP receptor agonists. 17-trifluoromethylphenyl trinor PGF2α bears an aromatic ring which is reminiscent of the trifluoromethyl-phenoxy ring of travoprost ((+)-fluprostenol isopropyl ester). As an ocular hypotensive agent, it would be expected that 17-trifluoromethylphenyl trinor PGF2α would act very much like the free acid of travoprost. 17-phenyl trinor PGF2α is a potent luteolytic and abortifacient, with a potency equal to or greater than fluprostenol and cloprostenol.
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