General Information of the Compound
| Compound ID |
CP0569868
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| Compound Name |
3-[3-[4-[4-[3-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]propyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C35H42N6O
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| Molecular Weight |
562.762
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| Canonical SMILES |
O=C(CCC1CCN(Cc2cc[nH]c2)CC1)c1ccc(cc1)N1CCN(CCCc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C35H42N6O/c36-23-28-3-9-34-33(22-28)31(25-38-34)2-1-15-39-18-20-41(21-19-39)32-7-5-30(6-8-32)35(42)10-4-27-12-16-40(17-13-27)26-29-11-14-37-24-29/h3,5-9,11,14,22,24-25,27,37-38H,1-2,4,10,12-13,15-21,26H2
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| InChIKey |
JZXJYGZVLMGHLF-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