General Information of the Compound
| Compound ID |
CP0447716
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| Compound Name |
(R)-2-((S)-3-(3-Fluoro-phenyl)-4-{4-[2-(4-fluoro-phenylsulfanyl)-ethyl]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-3-methyl-butyric acid
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| Structure |
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| Formula |
C29H38F2N2O2S
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| Molecular Weight |
516.698
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| Canonical SMILES |
CC(C)[C@@H](N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1)C(O)=O
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| InChI |
InChI=1S/C29H38F2N2O2S/c1-20(2)28(29(34)35)33-18-23(27(19-33)22-4-3-5-25(31)16-22)17-32-13-10-21(11-14-32)12-15-36-26-8-6-24(30)7-9-26/h3-9,16,20-21,23,27-28H,10-15,17-19H2,1-2H3,(H,34,35)/t23-,27+,28+/m0/s1
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| InChIKey |
XEQPCWADPBBPBI-MLKSZZLFSA-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