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HIT212686803
 sdf 文件
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HIT212686803
  • HIT ID:HIT212686803
  • Cas No:1801197-92-1
  • 常用名:RORγt Inverse agonist 2
  • IUPAC:(1r,4r)-4-[(3R)-3-(4-fluorobenzenesulfonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
    IUPAC:(1r,4r)-4-[(3R)-3-(4-fluorobenzenesulfonyl)-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
  • InChI key:AVHWMAVUUHFRKE-UAVUOLJFSA-N
  • 分子式:C27H25F8NO5S
  • 分子量:627.55
  • 氢键供体数 (HBD):1
  • 氢键受体数 (HBA):5
  • LogP:5.6085234
  • SMILES:OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |wU:3.2,14.34,wD:14.17,6.9,(2.82,-12.92,;1.29,-12.76,;.38,-14,;.66,-11.35,;-.87,-11.19,;-1.5,-9.78,;-.59,-8.54,;.94,-8.7,;1.57,-10.1,;-1.22,-7.13,;-2.75,-6.97,;-.31,-5.88,;1.23,-5.88,;1.7,-4.42,;.46,-3.51,;-.79,-4.42,;1.49,-2.37,;2.99,-2.69,;4.02,-1.54,;3.55,-.08,;2.04,.24,;1.01,-.9,;4.58,1.06,;5.61,2.21,;3.43,2.09,;2.29,3.13,;2.4,.95,;4.47,3.24,;5.72,.03,;6.87,-1,;4.69,-1.11,;6.75,1.18,;-.57,-2.37,;.57,-1.34,;-1.72,-3.4,;-1.6,-1.22,;-3.11,-1.54,;-4.14,-.4,;-3.66,1.06,;-4.7,2.21,;-2.16,1.38,;-1.13,.24,)|
    SMILES:OC(=O)[C@H]1CC[C@@H](CC1)C(=O)N1CC[C@](C1)(c1ccc(cc1)C(F)(C(F)(F)F)C(F)(F)F)S(=O)(=O)c1ccc(F)cc1 |wU:3.2,14.34,wD:14.17,6.9,(2.82,-12.92,;1.29,-12.76,;.38,-14,;.66,-11.35,;-.87,-11.19,;-1.5,-9.78,;-.59,-8.54,;.94,-8.7,;1.57,-10.1,;-1.22,-7.13,;-2.75,-6.97,;-.31,-5.88,;1.23,-5.88,;1.7,-4.42,;.46,-3.51,;-.79,-4.42,;1.49,-2.37,;2.99,-2.69,;4.02,-1.54,;3.55,-.08,;2.04,.24,;1.01,-.9,;4.58,1.06,;5.61,2.21,;3.43,2.09,;2.29,3.13,;2.4,.95,;4.47,3.24,;5.72,.03,;6.87,-1,;4.69,-1.11,;6.75,1.18,;-.57,-2.37,;.57,-1.34,;-1.72,-3.4,;-1.6,-1.22,;-3.11,-1.54,;-4.14,-.4,;-3.66,1.06,;-4.7,2.21,;-2.16,1.38,;-1.13,.24,)|
  • RORγt Inverse agonist 2 is a selective, orally active inverse agonist of RORγt(EC50 of 119 nM).
市场产品/服务共显示1个结果
  • 供应商
    TargetMolSC
    规格
    货期
    3-6月
    纯度
    -
    ¥ 23,800.00
    1

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