General Information of the Compound
| Compound ID |
CP0470409
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| Compound Name |
(rac)-3-(3-(1-(3-(4-(Pyrimidin-2-yl)piperazin-1-yl)propyl)-1H-1,2,3-triazol-4-yl)propyl)-1-o-tolyl-2,3,4,5-tetrahydro-1Hbenzo[d]azepine-7,8-diol
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| Structure |
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| Formula |
C33H42N8O2
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| Molecular Weight |
582.753
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| Canonical SMILES |
Cc1ccccc1C1CN(CCCc2cn(CCCN3CCN(CC3)c3ncccn3)nn2)CCc2cc(O)c(O)cc12
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| InChI |
InChI=1S/C33H42N8O2/c1-25-7-2-3-9-28(25)30-24-39(16-10-26-21-31(42)32(43)22-29(26)30)13-4-8-27-23-41(37-36-27)15-6-14-38-17-19-40(20-18-38)33-34-11-5-12-35-33/h2-3,5,7,9,11-12,21-23,30,42-43H,4,6,8,10,13-20,24H2,1H3
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| InChIKey |
MCIVXTTWLGGWCA-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