General Information of the Compound
| Compound ID |
CP0947350
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| Compound Name |
(S/R)-N,N'-(13,20-dioxo-3,6,9,24,27,30-hexaoxa-12,14,19,21-tetraazadotriacontane-1,32-diyl)bis(((S/R)-6,8-dichloro-2-methyl-1,2,3,4-tetrahydroisoquinolin-4-yl)benzenesulfonamide)
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| Structure |
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| Formula |
C54H74Cl4N8O12S2
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| Molecular Weight |
1233.176
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| Canonical SMILES |
CN1Cc2c(Cl)cc(Cl)cc2[C@H](c2cccc(S(=O)(=O)NCCOCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCOCCNS(=O)(=O)c3cccc([C@@H]4CN(C)Cc5c(Cl)cc(Cl)cc54)c3)c2)C1
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| InChI |
InChI=1S/C54H74Cl4N8O12S2/c1-65-35-47(45-31-41(55)33-51(57)49(45)37-65)39-7-5-9-43(29-39)79(69,70)63-15-19-75-23-27-77-25-21-73-17-13-61-53(67)59-11-3-4-12-60-54(68)62-14-18-74-22-26-78-28-24-76-20-16-64-80(71,72)44-10-6-8-40(30-44)48-36-66(2)38-50-46(48)32-42(56)34-52(50)58/h5-10,29-34,47-48,63-64H,3-4,11-28,35-38H2,1-2H3,(H2,59,61,67)(H2,60,62,68)/t47-,48-/m0/s1
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| InChIKey |
PJKBRZFUUFGQJK-CRKOEVGVSA-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