General Information of the Compound
| Compound ID |
CP0449690
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| Compound Name |
CHEMBL2158497
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| Formula |
C54H50N6O18S2
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| Molecular Weight |
1135.152
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| Canonical SMILES |
CCOC(=O)CNC(=O)Nc1ccc(cc1)C(=O)N[C@@]1([C@H](c2ccc(OC(=O)c3cccs3)c(OC)c2)[C@](NC(=O)c2ccc(NC(=O)NCC(=O)OCC)cc2)([C@@H]1c1ccc(OC(=O)c2cccs2)c(OC)c1)C(O)=O)C(O)=O
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| InChI |
InChI=1S/C54H50N6O18S2/c1-5-75-41(61)27-55-51(71)57-33-17-11-29(12-18-33)45(63)59-53(49(67)68)43(31-15-21-35(37(25-31)73-3)77-47(65)39-9-7-23-79-39)54(50(69)70,44(53)32-16-22-36(38(26-32)74-4)78-48(66)40-10-8-24-80-40)60-46(64)30-13-19-34(20-14-30)58-52(72)56-28-42(62)76-6-2/h7-26,43-44H,5-6,27-28H2,1-4H3,(H,59,63)(H,60,64)(H,67,68)(H,69,70)(H2,55,57,71)(H2,56,58,72)/t43-,44+,53+,54-
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| InChIKey |
BOEWWIOHAMEASM-UPVSNBQXSA-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