General Information of the Compound
| Compound ID |
CP0572088
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| Compound Name |
CHEMBL4850805
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| Formula |
C78H115ClN6O13S
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| Molecular Weight |
1412.327
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| Canonical SMILES |
CN[C@H]1CC[C@@H](CC1)N(Cc1cccc(c1)-c1ccnc(OCCOCCOCCOCCn2cc(COCCOCCOCCOCCOCCOCCOCCCCCC[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/C78H115ClN6O13S/c1-58(69-23-24-70-67-22-17-62-54-66(86)25-28-77(62,2)71(67)26-29-78(69,70)3)12-7-5-6-10-32-88-34-36-90-38-39-92-40-41-93-42-43-94-44-45-95-48-49-97-57-64-56-84(83-82-64)31-33-89-35-37-91-46-47-96-50-51-98-73-53-61(27-30-81-73)60-14-11-13-59(52-60)55-85(65-20-18-63(80-4)19-21-65)76(87)75-74(79)68-15-8-9-16-72(68)99-75/h8-9,11,13-17,27,30,52-53,56,58,63,65-67,69-71,80,86H,5-7,10,12,18-26,28-29,31-51,54-55,57H2,1-4H3/t58-,63-,65-,66+,67+,69?,70+,71+,77+,78-/m1/s1
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| InChIKey |
OQHDVVCIKZLANK-NDROFJCCSA-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