General Information of the Compound
| Compound ID |
CP0498403
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| Compound Name |
3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C38H45N5O
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| Molecular Weight |
587.812
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| Canonical SMILES |
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C38H45N5O/c39-27-32-9-15-37-36(26-32)34(28-40-37)8-4-5-19-41-22-24-43(25-23-41)35-13-11-33(12-14-35)38(44)16-10-30-17-20-42(21-18-30)29-31-6-2-1-3-7-31/h1-3,6-7,9,11-15,26,28,30,40H,4-5,8,10,16-25,29H2
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| InChIKey |
GAESUMXHPCHJKQ-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: PT00897, Potassium voltage-gated channel subfamily H member 2
Protein ID: PT00871, Sodium-dependent serotonin transporter