General Information of the Compound
| Compound ID |
CP0546390
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| Compound Name |
CHEMBL4857875
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| Formula |
C86H131ClN6O17S
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| Molecular Weight |
1588.539
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| Canonical SMILES |
CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccnc(OCCOCCOCCOCCOCCOCCn2cc(COCCOCCOCCOCCOCCOCCOCCOCCOCCCCCC[C@@H](C)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/C86H131ClN6O17S/c1-66(77-23-24-78-75-22-17-70-62-74(94)25-28-85(70,2)79(75)26-29-86(77,78)3)12-7-5-6-10-32-96-34-36-98-38-40-100-42-43-102-44-45-103-46-47-104-48-49-105-52-53-107-56-57-109-65-72-64-92(91-90-72)31-33-97-35-37-99-39-41-101-50-51-106-54-55-108-58-59-110-81-61-69(27-30-89-81)68-14-11-13-67(60-68)63-93(73-20-18-71(88-4)19-21-73)84(95)83-82(87)76-15-8-9-16-80(76)111-83/h8-9,11,13-17,27,30,60-61,64,66,71,73-75,77-79,88,94H,5-7,10,12,18-26,28-29,31-59,62-63,65H2,1-4H3/t66-,71-,73-,74+,75+,77?,78+,79+,85+,86-/m1/s1
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| InChIKey |
YKADKSRKZLMZJU-WVAWQSHUSA-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