General Information of the Compound
| Compound ID |
CP0535406
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| Compound Name |
(R)-[(2S,3S)-3-{4-[5-(4-Benzenesulfonyl-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-cyclohexyl-acetic acid
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| Structure |
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| Formula |
C42H51FN4O4S
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| Molecular Weight |
726.959
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| Canonical SMILES |
CCn1nc(Cc2ccc(cc2)S(=O)(=O)c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1
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| InChI |
InChI=1S/C42H51FN4O4S/c1-2-47-40(26-36(44-47)24-30-16-18-38(19-17-30)52(50,51)37-14-7-4-8-15-37)31-20-22-45(23-21-31)27-34-28-46(29-39(34)33-12-9-13-35(43)25-33)41(42(48)49)32-10-5-3-6-11-32/h4,7-9,12-19,25-26,31-32,34,39,41H,2-3,5-6,10-11,20-24,27-29H2,1H3,(H,48,49)/t34-,39+,41+/m0/s1
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| InChIKey |
RYJRZGRSMBZHTK-NXLXXTAESA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound