General Information of the Compound
| Compound ID |
CP0418695
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| Compound Name |
tert-butyl 4-[3-[3-[4-chloro-3-[2-(4-chlorophenyl)ethynyl]phenyl]-5-methylsulfonyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-2-hydroxypropyl]piperazine-1-carboxylate
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| Structure |
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| Formula |
C33H39Cl2N5O5S
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| Molecular Weight |
688.678
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| Canonical SMILES |
CC(C)(C)OC(=O)N1CCN(CC(O)Cn2nc(c3CN(CCc23)S(C)(=O)=O)-c2ccc(Cl)c(c2)C#Cc2ccc(Cl)cc2)CC1
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| InChI |
InChI=1S/C33H39Cl2N5O5S/c1-33(2,3)45-32(42)38-17-15-37(16-18-38)20-27(41)21-40-30-13-14-39(46(4,43)44)22-28(30)31(36-40)25-9-12-29(35)24(19-25)8-5-23-6-10-26(34)11-7-23/h6-7,9-12,19,27,41H,13-18,20-22H2,1-4H3
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| InChIKey |
FYCUDBGTTRTECY-UHFFFAOYSA-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