General Information of the Compound
| Compound ID |
CP0558528
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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 6-aminohexanoate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C34H38Cl2F3N5O5
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| Molecular Weight |
724.608
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| Canonical SMILES |
OC(=O)C(F)(F)F.Cc1c(nn(c1-c1ccc(cc1)C#CCCOC(=O)CCCCCN)-c1ccc(Cl)cc1Cl)C(=O)NN1CCCCC1
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| InChI |
InChI=1S/C32H37Cl2N5O3.C2HF3O2/c1-23-30(32(41)37-38-19-7-3-8-20-38)36-39(28-17-16-26(33)22-27(28)34)31(23)25-14-12-24(13-15-25)10-5-9-21-42-29(40)11-4-2-6-18-35;3-2(4,5)1(6)7/h12-17,22H,2-4,6-9,11,18-21,35H2,1H3,(H,37,41);(H,6,7)
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| InChIKey |
WGYPRGQPYNMSDN-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