General Information of the Compound
| Compound ID |
CP0419909
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| Compound Name |
(3S)-2-[4-[[4-(2-methylsulfanylphenyl)piperazin-1-yl]methyl]benzoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Structure |
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| Formula |
C29H32N4O2S
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| Molecular Weight |
500.668
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| Canonical SMILES |
CSc1ccccc1N1CCN(Cc2ccc(cc2)C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)CC1
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| InChI |
InChI=1S/C29H32N4O2S/c1-36-27-9-5-4-8-25(27)32-16-14-31(15-17-32)19-21-10-12-22(13-11-21)29(35)33-20-24-7-3-2-6-23(24)18-26(33)28(30)34/h2-13,26H,14-20H2,1H3,(H2,30,34)/t26-/m0/s1
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| InChIKey |
LOTKGAXKIJSRRT-SANMLTNESA-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