General Information of the Compound
| Compound ID |
CP0539854
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| Compound Name |
(R)-Cyclohexyl-[(2S,3S)-3-{4-[5-(3,5-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(Cc2cc(F)cc(F)c2)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(20-32(40-43)17-24-15-30(38)19-31(39)16-24)25-11-13-41(14-12-25)21-28-22-42(23-33(28)27-9-6-10-29(37)18-27)35(36(44)45)26-7-4-3-5-8-26/h6,9-10,15-16,18-20,25-26,28,33,35H,2-5,7-8,11-14,17,21-23H2,1H3,(H,44,45)/t28-,33+,35+/m0/s1
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| InChIKey |
QGPWJPTUKNQFRA-GCFSYYHISA-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