General Information of the Compound
| Compound ID |
CP0745081
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| Compound Name |
6-[4-{1-[4-[5-carboxylato-2,4-dihydroxy-(2R,4R)-pentyloxy]-3-(4-fluorophenyl)-5-isopropylphenylsulfanyl]-1-methylethylsulfanyl}-2-(4-fluorophenyl)-6-isopropylphenoxy]-3,5-dihydroxy-(3R,5R)-hexanoate;2Sodium ion
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| Structure |
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| Formula |
C45H52F2Na2O10S2
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| Molecular Weight |
901.011
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| Canonical SMILES |
CC(C)c1cc(SC(C)(C)Sc2cc(-c3ccc(F)cc3)c(OC[C@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c2)cc(-c2ccc(F)cc2)c1OC[C@H](O)C[C@@H](O)CC(=O)[O-].[Na+].[Na+]
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| InChI |
InChI=1S/C45H54F2O10S2.2Na/c1-25(2)37-19-35(21-39(27-7-11-29(46)12-8-27)43(37)56-23-33(50)15-31(48)17-41(52)53)58-45(5,6)59-36-20-38(26(3)4)44(40(22-36)28-9-13-30(47)14-10-28)57-24-34(51)16-32(49)18-42(54)55;;/h7-14,19-22,25-26,31-34,48-51H,15-18,23-24H2,1-6H3,(H,52,53)(H,54,55);;/q;2*+1/p-2/t31-,32-,33-,34-;;/m1../s1
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| InChIKey |
DPDSARYDLMPMRV-PQEFFBFCSA-L
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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