General Information of the Compound
| Compound ID |
CP0397459
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| Compound Name |
CHEMBL2158499
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| Formula |
C50H46N6O14S2
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| Molecular Weight |
1019.08
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| Canonical SMILES |
COc1cc(ccc1OC(=O)c1cccs1)[C@H]1[C@@](NC(=O)c2ccc(NC(=O)C(C)N)cc2)([C@@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@]1(NC(=O)c1ccc(NC(=O)C(C)N)cc1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C50H46N6O14S2/c1-25(51)41(57)53-31-15-9-27(10-16-31)43(59)55-49(47(63)64)39(29-13-19-33(35(23-29)67-3)69-45(61)37-7-5-21-71-37)50(48(65)66,56-44(60)28-11-17-32(18-12-28)54-42(58)26(2)52)40(49)30-14-20-34(36(24-30)68-4)70-46(62)38-8-6-22-72-38/h5-26,39-40H,51-52H2,1-4H3,(H,53,57)(H,54,58)(H,55,59)(H,56,60)(H,63,64)(H,65,66)/t25?,26?,39-,40+,49+,50-
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| InChIKey |
NGYVOVVSPVPZCW-MMLCOEHBSA-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