General Information of the Compound
| Compound ID |
CP0546468
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| Compound Name |
CHEMBL4877645
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| Formula |
C64H87ClN6O7S
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| Molecular Weight |
1119.955
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| Canonical SMILES |
CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccnc(OCCOCCOCCn2cc(COCCCCCCC(C)(O)C3CC[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)nn2)c1)C(=O)c1sc2ccccc2c1Cl
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| InChI |
InChI=1S/C64H87ClN6O7S/c1-62-28-24-51(72)40-47(62)16-21-52-54-22-23-57(63(54,2)29-25-55(52)62)64(3,74)27-9-5-6-10-32-77-43-49-42-70(69-68-49)31-33-75-34-35-76-36-37-78-58-39-46(26-30-67-58)45-13-11-12-44(38-45)41-71(50-19-17-48(66-4)18-20-50)61(73)60-59(65)53-14-7-8-15-56(53)79-60/h7-8,11-16,26,30,38-39,42,48,50-52,54-55,57,66,72,74H,5-6,9-10,17-25,27-29,31-37,40-41,43H2,1-4H3/t48-,50-,51-,52-,54-,55-,57?,62-,63-,64?/m0/s1
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| InChIKey |
DHDJWWSXGJVVBD-AOFNMHOSSA-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