General Information of the Compound
| Compound ID |
CP0448603
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3-methyl-butyric acid
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| Structure |
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| Formula |
C35H47FN4O3
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| Molecular Weight |
590.784
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| Canonical SMILES |
CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H](C(C)C)C(O)=O)CC3)n(CC)n2)cc1
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| InChI |
InChI=1S/C35H47FN4O3/c1-5-40-33(20-30(37-40)18-25-10-12-31(13-11-25)43-6-2)26-14-16-38(17-15-26)21-28-22-39(34(24(3)4)35(41)42)23-32(28)27-8-7-9-29(36)19-27/h7-13,19-20,24,26,28,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t28-,32+,34+/m0/s1
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| InChIKey |
SBOQQQJCTLABKQ-NWLDEYSWSA-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