General Information of the Compound
| Compound ID |
CP0116815
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-(trifluoromethylsulfonyl)phenyl]sulfonylbenzamide
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| Structure |
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| Formula |
C49H56ClF3N6O7S3
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| Molecular Weight |
1029.67
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| Canonical SMILES |
CN(C)CCOc1ccc(c(CN2CCN(CC2)c2ccc(cc2)C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c(c2)S(=O)(=O)C(F)(F)F)c1)-c1ccc(Cl)cc1
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| InChI |
InChI=1S/C49H56ClF3N6O7S3/c1-56(2)26-31-66-42-16-18-45(36-8-12-39(50)13-9-36)38(32-42)34-58-22-24-59(25-23-58)41-14-10-37(11-15-41)48(60)55-69(63,64)44-17-19-46(47(33-44)68(61,62)49(51,52)53)54-40(20-21-57-27-29-65-30-28-57)35-67-43-6-4-3-5-7-43/h3-19,32-33,40,54H,20-31,34-35H2,1-2H3,(H,55,60)/t40-/m1/s1
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| InChIKey |
RIYGZTVWQQZXPA-RRHRGVEJSA-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