General Information of the Compound
| Compound ID |
CP0391439
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| Compound Name |
methyl 4-[[[[1-[2-[1-[5-(tert-butylsulfamoyl)-2-chloro-4-fluorobenzoyl]-4-(3-fluorophenyl)piperidin-4-yl]ethyl]piperidin-4-yl]-prop-2-enylcarbamoyl]amino]methyl]benzoate
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| Structure |
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| Formula |
C42H52ClF2N5O6S
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| Molecular Weight |
828.423
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| Canonical SMILES |
COC(=O)c1ccc(CNC(=O)N(CC=C)C2CCN(CCC3(CCN(CC3)C(=O)c3cc(c(F)cc3Cl)S(=O)(=O)NC(C)(C)C)c3cccc(F)c3)CC2)cc1
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| InChI |
InChI=1S/C42H52ClF2N5O6S/c1-6-19-50(40(53)46-28-29-10-12-30(13-11-29)39(52)56-5)33-14-20-48(21-15-33)22-16-42(31-8-7-9-32(44)25-31)17-23-49(24-18-42)38(51)34-26-37(36(45)27-35(34)43)57(54,55)47-41(2,3)4/h6-13,25-27,33,47H,1,14-24,28H2,2-5H3,(H,46,53)
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| InChIKey |
DGJOXPXKQXPVLK-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