General Information of the Compound
| Compound ID |
CP0465862
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| Compound Name |
US9464076, 58
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| Structure |
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| Formula |
C31H35N3O4S
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| Molecular Weight |
545.705
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| Canonical SMILES |
COCc1ccc(C(=O)C(C)(C)C)c2sc(C(=O)Nc3cc(CN4CC[C@@H](O)C4)c4ccccc4n3)c(C)c12
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| InChI |
InChI=1S/C31H35N3O4S/c1-18-26-19(17-38-5)10-11-23(29(36)31(2,3)4)28(26)39-27(18)30(37)33-25-14-20(15-34-13-12-21(35)16-34)22-8-6-7-9-24(22)32-25/h6-11,14,21,35H,12-13,15-17H2,1-5H3,(H,32,33,37)/t21-/m1/s1
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| InChIKey |
LYIAHJOZKGXVRD-OAQYLSRUSA-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