General Information of the Compound
| Compound ID |
CP0857262
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| Compound Name |
1-(4-(2-((2-Aminoethyl)disulfanyl)ethoxy)-3-methoxyphenethyl)-4-(4-chlorophenyl)piperidin-4-ol ditrifluoroacetic acid
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| Structure |
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| Formula |
C28H35ClF6N2O7S2
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| Molecular Weight |
725.17
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| Canonical SMILES |
COc1cc(CCN2CCC(O)(c3ccc(Cl)cc3)CC2)ccc1OCCSSCCN.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C24H33ClN2O3S2.2C2HF3O2/c1-29-23-18-19(2-7-22(23)30-15-17-32-31-16-11-26)8-12-27-13-9-24(28,10-14-27)20-3-5-21(25)6-4-20;2*3-2(4,5)1(6)7/h2-7,18,28H,8-17,26H2,1H3;2*(H,6,7)
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| InChIKey |
VSRBQTZDUTXCJO-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