General Information of the Compound
| Compound ID |
CP0470410
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| Compound Name |
(rac)-3-(3-(1-(3-(4-(Benzo[d]isothiazol-3-yl)piperazin-1-yl)-propyl)-1H-1,2,3-triazol-4-yl)propyl)-1-m-tolyl-2,3,4,5-tetrahydro-1H-benzo[d]azepine-7,8-diol
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| Structure |
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| Formula |
C36H43N7O2S
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| Molecular Weight |
637.854
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| Canonical SMILES |
Cc1cccc(c1)C1CN(CCCc2cn(CCCN3CCN(CC3)c3nsc4ccccc34)nn2)CCc2cc(O)c(O)cc12
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| InChI |
InChI=1S/C36H43N7O2S/c1-26-7-4-8-27(21-26)32-25-41(16-12-28-22-33(44)34(45)23-31(28)32)13-5-9-29-24-43(39-37-29)15-6-14-40-17-19-42(20-18-40)36-30-10-2-3-11-35(30)46-38-36/h2-4,7-8,10-11,21-24,32,44-45H,5-6,9,12-20,25H2,1H3
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| InChIKey |
DQLPWXJRZDXPLZ-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: PT01195, D(1A) dopamine receptor
Protein ID: PT01005, D(2) dopamine receptor