General Information of the Compound
| Compound ID |
CP0552163
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| Compound Name |
2-[5-(4-benzylpiperidin-1-yl)pentyl]-3H-[1]benzothiolo[3,2-d]pyrimidin-4-one
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| Structure |
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| Formula |
C27H31N3OS
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| Molecular Weight |
445.632
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| Canonical SMILES |
O=c1[nH]c(CCCCCN2CCC(Cc3ccccc3)CC2)nc2c3ccccc3sc12
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| InChI |
InChI=1S/C27H31N3OS/c31-27-26-25(22-11-6-7-12-23(22)32-26)28-24(29-27)13-5-2-8-16-30-17-14-21(15-18-30)19-20-9-3-1-4-10-20/h1,3-4,6-7,9-12,21H,2,5,8,13-19H2,(H,28,29,31)
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| InChIKey |
ZDFFFXPKXNTHTO-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: PT00819, 5-hydroxytryptamine receptor 1A
Protein ID: PT00941, 5-hydroxytryptamine receptor 7