General Information of the Compound
| Compound ID |
CP0501638
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| Compound Name |
1-butyl-1-[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-3-[(4-cyanophenyl)methyl]urea
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| Structure |
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| Formula |
C42H53ClF2N6O4S
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| Molecular Weight |
811.44
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| Canonical SMILES |
CCCCN(C1CCN(CCC2(CCN(CC2)C(=O)c2cc(c(F)cc2Cl)S(=O)(=O)NC(C)(C)C)c2cccc(F)c2)CC1)C(=O)NCc1ccc(cc1)C#N
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| InChI |
InChI=1S/C42H53ClF2N6O4S/c1-5-6-19-51(40(53)47-29-31-12-10-30(28-46)11-13-31)34-14-20-49(21-15-34)22-16-42(32-8-7-9-33(44)25-32)17-23-50(24-18-42)39(52)35-26-38(37(45)27-36(35)43)56(54,55)48-41(2,3)4/h7-13,25-27,34,48H,5-6,14-24,29H2,1-4H3,(H,47,53)
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| InChIKey |
VFBJZRYULVHBCK-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