General Information of the Compound
| Compound ID |
CP0535429
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| Compound Name |
(R)-Cyclohexyl-[(2S,3S)-3-{4-[5-(2,4-difluoro-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-acetic acid
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| Structure |
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| Formula |
C36H45F3N4O2
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| Molecular Weight |
622.776
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| Canonical SMILES |
CCn1nc(Cc2ccc(F)cc2F)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/C36H45F3N4O2/c1-2-43-34(20-31(40-43)18-27-11-12-30(38)19-33(27)39)24-13-15-41(16-14-24)21-28-22-42(23-32(28)26-9-6-10-29(37)17-26)35(36(44)45)25-7-4-3-5-8-25/h6,9-12,17,19-20,24-25,28,32,35H,2-5,7-8,13-16,18,21-23H2,1H3,(H,44,45)/t28-,32+,35+/m0/s1
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| InChIKey |
HLXHQRLDYFRWRZ-OBAPADDSSA-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