General Information of the Compound
| Compound ID |
CP0444255
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| Compound Name |
6-O-tert-butyl 1-O-[4-[4-[2-(2,4-dichlorophenyl)-4-methyl-5-(piperidin-1-ylcarbamoyl)pyrazol-3-yl]phenyl]but-3-ynyl] hexanedioate
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| Structure |
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| Formula |
C36H42Cl2N4O5
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| Molecular Weight |
681.661
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| Canonical SMILES |
Cc1c(nn(c1-c1ccc(cc1)C#CCCOC(=O)CCCCC(=O)OC(C)(C)C)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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| InChI |
InChI=1S/C36H42Cl2N4O5/c1-25-33(35(45)40-41-21-9-5-10-22-41)39-42(30-20-19-28(37)24-29(30)38)34(25)27-17-15-26(16-18-27)12-8-11-23-46-31(43)13-6-7-14-32(44)47-36(2,3)4/h15-20,24H,5-7,9-11,13-14,21-23H2,1-4H3,(H,40,45)
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| InChIKey |
GAURHABHFAUGKA-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