General Information of the Compound
| Compound ID |
CP0575679
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| Compound Name |
3-[4-[4-[4-[3-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C36H44N6O
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| Molecular Weight |
576.789
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| Canonical SMILES |
O=C(CCC1CCN(Cc2cc[nH]c2)CC1)c1ccc(cc1)N1CCN(CCCCc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C36H44N6O/c37-24-29-4-10-35-34(23-29)32(26-39-35)3-1-2-16-40-19-21-42(22-20-40)33-8-6-31(7-9-33)36(43)11-5-28-13-17-41(18-14-28)27-30-12-15-38-25-30/h4,6-10,12,15,23,25-26,28,38-39H,1-3,5,11,13-14,16-22,27H2
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| InChIKey |
KDCGBMMDCPCVDE-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