General Information of the Compound
| Compound ID |
CP0543837
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-methanesulfonyl-benzyl)-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 |
C34H45FN4O4S
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| Molecular Weight |
624.823
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| Canonical SMILES |
CCn1nc(Cc2ccc(cc2)S(C)(=O)=O)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1
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| InChI |
InChI=1S/C34H45FN4O4S/c1-5-39-32(19-29(36-39)17-24-9-11-30(12-10-24)44(4,42)43)25-13-15-37(16-14-25)20-27-21-38(33(23(2)3)34(40)41)22-31(27)26-7-6-8-28(35)18-26/h6-12,18-19,23,25,27,31,33H,5,13-17,20-22H2,1-4H3,(H,40,41)/t27-,31+,33+/m0/s1
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| InChIKey |
NDYUTCXPKZFGFW-TUTZNEALSA-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