General Information of the Compound
| Compound ID |
CP0853881
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| Compound Name |
4-(4-(4-Chlorophenyl)-4-hydroxypiperidin-1-yl)-1-(4-(2-((2-hydroxyethyl)disulfanyl)ethoxy)phenyl)butan-1-one formic acid
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| Structure |
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| Formula |
C26H34ClNO6S2
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| Molecular Weight |
556.146
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| Canonical SMILES |
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OCCSSCCO)cc1.O=CO
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| InChI |
InChI=1S/C25H32ClNO4S2.CH2O2/c26-22-7-5-21(6-8-22)25(30)11-14-27(15-12-25)13-1-2-24(29)20-3-9-23(10-4-20)31-17-19-33-32-18-16-28;2-1-3/h3-10,28,30H,1-2,11-19H2;1H,(H,2,3)
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| InChIKey |
WPALLNAXHWNGCT-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
Protein ID: PT01005, D(2) dopamine receptor
Protein ID: PT00943, D(3) dopamine receptor