General Information of the Compound
| Compound ID |
CP0558536
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| Compound Name |
CHEMBL4779258
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| Formula |
C58H87N9O9S2
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| Molecular Weight |
1118.522
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| Canonical SMILES |
CC1(C)CN2C(CS\C(NC3CCCCC3)=N/[C@H]3CC[C@H](CNC(=O)COCC(=O)NCCCCCCCCNC(=O)COCC(=O)N[C@@H]4CC[C@@]5(O)[C@H]6Cc7ccc(O)c8O[C@@H]4[C@]5(CCN6CC4CC4)c78)CC3)=CSC2=N1
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| InChI |
InChI=1S/C58H87N9O9S2/c1-56(2)37-67-43(36-78-55(67)65-56)35-77-54(62-41-12-8-7-9-13-41)63-42-19-16-38(17-20-42)29-61-49(71)33-74-31-47(69)59-25-10-5-3-4-6-11-26-60-48(70)32-75-34-50(72)64-44-22-23-58(73)46-28-40-18-21-45(68)52-51(40)57(58,53(44)76-52)24-27-66(46)30-39-14-15-39/h18,21,36,38-39,41-42,44,46,53,68,73H,3-17,19-20,22-35,37H2,1-2H3,(H,59,69)(H,60,70)(H,61,71)(H,62,63)(H,64,72)/t38-,42-,44-,46-,53+,57+,58-/m1/s1
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| InChIKey |
AHZCFQUPPKYXGI-KLFIWJCISA-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