General Information of the Compound
| Compound ID |
CP0498401
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| Compound Name |
3-[[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C33H37N5OS
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| Molecular Weight |
551.76
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| Canonical SMILES |
O=C(CCC1CCN(Cc2ccsc2)CC1)c1ccc(cc1)N1CCN(Cc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C33H37N5OS/c34-20-26-1-7-32-31(19-26)29(21-35-32)23-37-14-16-38(17-15-37)30-5-3-28(4-6-30)33(39)8-2-25-9-12-36(13-10-25)22-27-11-18-40-24-27/h1,3-7,11,18-19,21,24-25,35H,2,8-10,12-17,22-23H2
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| InChIKey |
BJBCVCPNYGJCHV-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