General Information of the Compound
| Compound ID |
CP0507657
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| Compound Name |
CHEMBL4875874
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| Formula |
C68H95ClN6O8S
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| Molecular Weight |
1192.062
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| Canonical SMILES |
CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccnc(OCCOCCOCCOCCn2cc(COCCOCCCCCC[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/C68H95ClN6O8S/c1-48(59-23-24-60-57-22-17-52-44-56(76)25-28-67(52,2)61(57)26-29-68(59,60)3)12-7-5-6-10-32-78-38-39-82-47-54-46-74(73-72-54)31-33-79-34-35-80-36-37-81-40-41-83-63-43-51(27-30-71-63)50-14-11-13-49(42-50)45-75(55-20-18-53(70-4)19-21-55)66(77)65-64(69)58-15-8-9-16-62(58)84-65/h8-9,11,13-17,27,30,42-43,46,48,53,55-57,59-61,70,76H,5-7,10,12,18-26,28-29,31-41,44-45,47H2,1-4H3/t48-,53-,55-,56+,57+,59?,60+,61+,67+,68-/m1/s1
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| InChIKey |
OPRLHPAMAZEBBO-BXSLSLRRSA-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