General Information of the Compound
| Compound ID |
CP0529543
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| Compound Name |
US10272079, Compound 110
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| Structure |
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| Formula |
C70H88Cl5N11O14S2
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| Molecular Weight |
1548.936
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| Canonical SMILES |
CN1C[C@@H](c2cccc(c2)S(=O)(=O)NCCOCCOCCNC(=O)NCCN(CCNC(=O)NCCOCCOCCNS(=O)(=O)c2cccc(c2)[C@@H]2CN(C)Cc3c(Cl)cc(Cl)cc23)C(=O)NCCOCCOCCNC(=O)c2ccc(cc2)-c2ccc(Cl)cc2)c2cc(Cl)cc(Cl)c2C1
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| InChI |
InChI=1S/C70H88Cl5N11O14S2/c1-84-45-61(59-41-55(72)43-65(74)63(59)47-84)52-5-3-7-57(39-52)101(91,92)82-23-31-99-37-35-96-28-20-79-68(88)77-17-25-86(70(90)81-22-30-98-34-33-95-27-19-76-67(87)51-11-9-49(10-12-51)50-13-15-54(71)16-14-50)26-18-78-69(89)80-21-29-97-36-38-100-32-24-83-102(93,94)58-8-4-6-53(40-58)62-46-85(2)48-64-60(62)42-56(73)44-66(64)75/h3-16,39-44,61-62,82-83H,17-38,45-48H2,1-2H3,(H,76,87)(H,81,90)(H2,77,79,88)(H2,78,80,89)/t61-,62-/m0/s1
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| InChIKey |
WQSOVXCUQRCJSC-TVHLTLAGSA-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