General Information of the Compound
| Compound ID |
CP0568984
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| Compound Name |
3-(1-benzylpiperidin-4-yl)-1-[4-[4-[4-(1H-indol-3-yl)butyl]piperazin-1-yl]phenyl]propan-1-one
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| Structure |
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| Formula |
C37H46N4O
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| Molecular Weight |
562.802
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| Canonical SMILES |
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccccc23)CC1
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| InChI |
InChI=1S/C37H46N4O/c42-37(18-13-30-19-22-40(23-20-30)29-31-8-2-1-3-9-31)32-14-16-34(17-15-32)41-26-24-39(25-27-41)21-7-6-10-33-28-38-36-12-5-4-11-35(33)36/h1-5,8-9,11-12,14-17,28,30,38H,6-7,10,13,18-27,29H2
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| InChIKey |
AEUPTFPGPNPFKY-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: PT00871, Sodium-dependent serotonin transporter