General Information of the Compound
| Compound ID |
CP0403227
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| Compound Name |
3-(2,4-dimethoxyphenyl)-9-[3-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]propyl]-3,9-diazaspiro[5.5]undecane
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| Structure |
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| Formula |
C29H39N5O2S
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| Molecular Weight |
521.731
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| Canonical SMILES |
COc1ccc(N2CCC3(CCN(CCCSc4nnc(-c5ccccc5)n4C)CC3)CC2)c(OC)c1
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| InChI |
InChI=1S/C29H39N5O2S/c1-32-27(23-8-5-4-6-9-23)30-31-28(32)37-21-7-16-33-17-12-29(13-18-33)14-19-34(20-15-29)25-11-10-24(35-2)22-26(25)36-3/h4-6,8-11,22H,7,12-21H2,1-3H3
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| InChIKey |
JYIFYWJACLGHFJ-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