General Information of the Compound
| Compound ID |
CP0554724
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| Compound Name |
4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl acetate
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| Structure |
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| Formula |
C28H28Cl2N4O3
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| Molecular Weight |
539.463
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| Canonical SMILES |
CC(=O)OCCC#Cc1ccc(cc1)-c1c(C)c(nn1-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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| InChI |
InChI=1S/C28H28Cl2N4O3/c1-19-26(28(36)32-33-15-5-3-6-16-33)31-34(25-14-13-23(29)18-24(25)30)27(19)22-11-9-21(10-12-22)8-4-7-17-37-20(2)35/h9-14,18H,3,5-7,15-17H2,1-2H3,(H,32,36)
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| InChIKey |
PWEZAHYGEOQWBU-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