General Information of the Compound
| Compound ID |
CP0112166
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| Compound Name |
4-[4-[[2-(4-chlorophenyl)-6-[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)CCOc1cccc(c1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)-c1ccc(Cl)cc1
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| InChI |
InChI=1S/C49H56ClF3N6O7S3/c1-56(2)27-32-66-46-10-6-9-43(36-11-15-38(50)16-12-36)44(46)34-58-23-25-59(26-24-58)40-17-13-37(14-18-40)48(60)55-69(63,64)42-19-20-45(47(33-42)68(61,62)49(51,52)53)54-39(21-22-57-28-30-65-31-29-57)35-67-41-7-4-3-5-8-41/h3-20,33,39,54H,21-32,34-35H2,1-2H3,(H,55,60)/t39-/m1/s1
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| InChIKey |
MKQKNARFMQHEQE-LDLOPFEMSA-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