General Information of the Compound
| Compound ID |
CP0530081
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| Compound Name |
(S)-1-(1'-(3-(3-(4-chloro-3-((4-chlorophenyl)ethynyl)phenyl)-5-(methylsulfonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-1-yl)-2-hydroxypropyl)-4,4'-bipiperidin-1-yl)ethanone
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| Structure |
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| Formula |
C36H43Cl2N5O4S
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| Molecular Weight |
712.744
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| Canonical SMILES |
CC(=O)N1CCC(CC1)C1CCN(C[C@H](O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
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| InChI |
InChI=1S/C36H43Cl2N5O4S/c1-25(44)41-18-13-28(14-19-41)27-11-16-40(17-12-27)22-32(45)23-43-35-15-20-42(48(2,46)47)24-33(35)36(39-43)30-7-10-34(38)29(21-30)6-3-26-4-8-31(37)9-5-26/h4-5,7-10,21,27-28,32,45H,11-20,22-24H2,1-2H3/t32-/m0/s1
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| InChIKey |
YWTPUEVGTJTTOF-YTTGMZPUSA-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