General Information of the Compound
| Compound ID |
CP0447219
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| Compound Name |
1-[[5-(5-ethylsulfonyl-2-methoxyphenyl)-1H-pyrrol-2-yl]methyl]-2-(4-methylphenyl)azepane
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| Structure |
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| Formula |
C27H34N2O3S
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| Molecular Weight |
466.647
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| Canonical SMILES |
CCS(=O)(=O)c1ccc(OC)c(c1)-c1ccc(CN2CCCCCC2c2ccc(C)cc2)[nH]1
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| InChI |
InChI=1S/C27H34N2O3S/c1-4-33(30,31)23-14-16-27(32-3)24(18-23)25-15-13-22(28-25)19-29-17-7-5-6-8-26(29)21-11-9-20(2)10-12-21/h9-16,18,26,28H,4-8,17,19H2,1-3H3
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| InChIKey |
XMOYTZMFUFFAOA-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