General Information of the Compound
| Compound ID |
CP0416177
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| Compound Name |
(3S)-2-[7-[4-(2-methylsulfanylphenyl)piperazin-1-yl]heptanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C28H38N4O2S
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| Molecular Weight |
494.705
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| Canonical SMILES |
CSc1ccccc1N1CCN(CCCCCCC(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
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| InChI |
InChI=1S/C28H38N4O2S/c1-35-26-13-8-7-12-24(26)31-18-16-30(17-19-31)15-9-3-2-4-14-27(33)32-21-23-11-6-5-10-22(23)20-25(32)28(29)34/h5-8,10-13,25H,2-4,9,14-21H2,1H3,(H2,29,34)/t25-/m0/s1
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| InChIKey |
IFTMFIBUNJIWBY-VWLOTQADSA-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: PT00941, 5-hydroxytryptamine receptor 7