General Information of the Compound
| Compound ID |
CP0542639
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| Compound Name |
3-[3-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C37H43N5O
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| Molecular Weight |
573.785
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| Canonical SMILES |
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C37H43N5O/c38-26-31-8-14-36-35(25-31)33(27-39-36)7-4-18-40-21-23-42(24-22-40)34-12-10-32(11-13-34)37(43)15-9-29-16-19-41(20-17-29)28-30-5-2-1-3-6-30/h1-3,5-6,8,10-14,25,27,29,39H,4,7,9,15-24,28H2
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| InChIKey |
JTTQKNYYZLZSGX-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