General Information of the Compound
| Compound ID |
CP0506060
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| Compound Name |
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]-propane-1-sulfonic acid
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| Structure |
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| Formula |
C32H40Cl4N4O6S
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| Molecular Weight |
750.573
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| Canonical SMILES |
CN(C\C(=N/OCCCS(O)(=O)=O)C(CCN1CCC(CC1)N1CCCCC1=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
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| InChI |
InChI=1S/C32H40Cl4N4O6S/c1-38(32(42)23-17-24(33)20-25(34)18-23)21-30(37-46-15-4-16-47(43,44)45)27(22-6-7-28(35)29(36)19-22)10-14-39-12-8-26(9-13-39)40-11-3-2-5-31(40)41/h6-7,17-20,26-27H,2-5,8-16,21H2,1H3,(H,43,44,45)/b37-30+
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| InChIKey |
AEJFLHAKYANRRV-GGFUHWEBSA-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
Protein ID: PT01290, Substance-K receptor
Protein ID: PT01410, Substance-P receptor