General Information of the Compound
| Compound ID |
CP0399834
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| Compound Name |
(R)-2-[(2S,3S)-3-{4-[5-(4-Benzenesulfonyl-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 |
C40H49FN4O4S
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| Molecular Weight |
700.921
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| Canonical SMILES |
CCn1nc(Cc2ccc(cc2)S(=O)(=O)c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1
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| InChI |
InChI=1S/C40H49FN4O4S/c1-5-45-37(24-33(42-45)22-28-14-16-35(17-15-28)50(48,49)34-12-7-6-8-13-34)29-18-20-43(21-19-29)25-31-26-44(38(39(46)47)40(2,3)4)27-36(31)30-10-9-11-32(41)23-30/h6-17,23-24,29,31,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t31-,36+,38-/m0/s1
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| InChIKey |
GVWWVDUMZPBPEO-MKJJNCKNSA-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