General Information of the Compound
| Compound ID |
CP0409289
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| Compound Name |
benzyl N-[2-(1-benzyl-4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]adamantane-1-carboximidothioate;bromide
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| Formula |
C35H44BrN5S
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| Molecular Weight |
646.743
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| Canonical SMILES |
[Br-].C(C[N+]1(Cc2ccccc2)CCN(CC1)c1ncccn1)\N=C(\SCc1ccccc1)C12CC3CC(CC(C3)C1)C2
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| InChI |
InChI=1S/C35H44N5S.BrH/c1-3-8-28(9-4-1)26-40(18-15-39(16-19-40)34-37-12-7-13-38-34)17-14-36-33(41-27-29-10-5-2-6-11-29)35-23-30-20-31(24-35)22-32(21-30)25-35;/h1-13,30-32H,14-27H2;1H/q+1;/p-1/b36-33+;
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| InChIKey |
RVOFGQQIGOGECR-RSXIIPLBSA-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