General Information of the Compound
| Compound ID |
CP0113424
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| Compound Name |
9-[5-[4-(4-chlorophenyl)piperazin-1-yl]pentyl]-1,3-dimethylpurino[7,8-a]pyrimidine-2,4,8-trione
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| Structure |
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| Formula |
C25H30ClN7O3
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| Molecular Weight |
512.014
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| Canonical SMILES |
Cn1c2nc3n(CCCCCN4CCN(CC4)c4ccc(Cl)cc4)c(=O)ccn3c2c(=O)n(C)c1=O
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| InChI |
InChI=1S/C25H30ClN7O3/c1-28-22-21(23(35)29(2)25(28)36)33-13-10-20(34)32(24(33)27-22)12-5-3-4-11-30-14-16-31(17-15-30)19-8-6-18(26)7-9-19/h6-10,13H,3-5,11-12,14-17H2,1-2H3
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| InChIKey |
NEAHQLBIHZAIKP-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: PT01354, 5-hydroxytryptamine receptor 6
Protein ID: PT00941, 5-hydroxytryptamine receptor 7
Protein ID: PT01005, D(2) dopamine receptor