General Information of the Compound
| Compound ID |
CP0554605
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| Compound Name |
CHEMBL4875701
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| Formula |
C33H39FN6O8S2
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| Molecular Weight |
730.841
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| Canonical SMILES |
COc1ccc(F)cc1[C@H](Cn1c2sc(c(C)c2c(=O)n(c1=O)C(C)(C)C(=O)NS(=O)(=O)C1(C)CC1)-n1nccn1)O[C@H]1C[C@@H]2CC[C@H](C1)O2
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| InChI |
InChI=1S/C33H39FN6O8S2/c1-18-26-27(41)39(32(2,3)30(42)37-50(44,45)33(4)10-11-33)31(43)38(29(26)49-28(18)40-35-12-13-36-40)17-25(23-14-19(34)6-9-24(23)46-5)48-22-15-20-7-8-21(16-22)47-20/h6,9,12-14,20-22,25H,7-8,10-11,15-17H2,1-5H3,(H,37,42)/t20-,21+,22-,25-/m0/s1
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| InChIKey |
RGPOARRCFDZNOT-MTQWNXOMSA-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