General Information of the Compound
| Compound ID |
CP0494588
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-3-fluoro-benzyl)-2-ethyl-2H-pyrazol-3-yl]-piperidin-1-ylmethyl}-4-(3-fluoro-phenyl)-pyrrolidin-1-yl]-3,3-dimethyl-butyric acid
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| Structure |
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| Formula |
C36H48F2N4O3
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| Molecular Weight |
622.801
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| Canonical SMILES |
CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@@H](C(O)=O)C(C)(C)C)CC3)n(CC)n2)cc1F
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| InChI |
InChI=1S/C36H48F2N4O3/c1-6-42-32(20-29(39-42)17-24-11-12-33(45-7-2)31(38)18-24)25-13-15-40(16-14-25)21-27-22-41(34(35(43)44)36(3,4)5)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,6-7,13-17,21-23H2,1-5H3,(H,43,44)/t27-,30+,34-/m0/s1
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| InChIKey |
INTDOQGZDPJUHG-UFZHQWOOSA-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