General Information of the Compound
| Compound ID |
CP0848700
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| Compound Name |
Methanesulfonate{3-[1-{[(3,5-dichloro-benzoyl)-methyl-amino]-methyl}-2-(3,4-dichloro-phenyl)-4-(2-oxo-[1,4']bipiperidinyl-1'-yl)-but-(Z)-ylideneaminooxy]-propyl}-trimethyl-ammonium
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| Structure |
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| Formula |
C36H51Cl4N5O6S
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| Molecular Weight |
823.712
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| Canonical SMILES |
CN(C/C(=N\OCCC[N+](C)(C)C)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.CS(=O)(=O)[O-]
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| InChI |
InChI=1S/C35H48Cl4N5O3.CH4O3S/c1-41(35(46)26-20-27(36)23-28(37)21-26)24-33(40-47-19-7-18-44(2,3)4)30(25-9-10-31(38)32(39)22-25)13-17-42-15-11-29(12-16-42)43-14-6-5-8-34(43)45;1-5(2,3)4/h9-10,20-23,29-30H,5-8,11-19,24H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1/b40-33+;
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| InChIKey |
NOKWCZWZOFYASP-GVNHFJOLSA-M
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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
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor