General Information of the Compound
| Compound ID |
CP0542641
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| Compound Name |
3-[2-[4-[4-[3-[1-(1H-pyrrol-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
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| Structure |
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| Formula |
C34H40N6O
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| Molecular Weight |
548.735
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| Canonical SMILES |
O=C(CCC1CCN(Cc2cc[nH]c2)CC1)c1ccc(cc1)N1CCN(CCc2c[nH]c3ccc(cc23)C#N)CC1
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| InChI |
InChI=1S/C34H40N6O/c35-22-27-1-7-33-32(21-27)30(24-37-33)12-16-38-17-19-40(20-18-38)31-5-3-29(4-6-31)34(41)8-2-26-10-14-39(15-11-26)25-28-9-13-36-23-28/h1,3-7,9,13,21,23-24,26,36-37H,2,8,10-12,14-20,25H2
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| InChIKey |
JDZPTRIBPZMLHA-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