General Information of the Compound
| Compound ID |
CP0548643
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| Compound Name |
methyl N-[2-(1-methyl-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]adamantane-1-carboximidothioate;iodide
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| Formula |
C23H36IN5S
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| Molecular Weight |
541.547
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| Canonical SMILES |
[I-].CS\C(=N\CC[N+]1(C)CCN(CC1)c1ncccn1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C23H36N5S.HI/c1-28(10-7-27(8-11-28)22-25-4-3-5-26-22)9-6-24-21(29-2)23-15-18-12-19(16-23)14-20(13-18)17-23;/h3-5,18-20H,6-17H2,1-2H3;1H/q+1;/p-1/b24-21+;
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| InChIKey |
GSDLTHVBTICDMG-BBCFSJFZSA-M
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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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00825, 5-hydroxytryptamine receptor 2A