General Information of the Compound
| Compound ID |
CP0902867
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| Compound Name |
(E)-3-(3,5-Dimethyl-4-((2-((1-(4-nitrobenzyl)piperidin-4-yl)-amino)thieno[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylonitrile
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| Structure |
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| Formula |
C29H28N6O3S
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| Molecular Weight |
540.649
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| Canonical SMILES |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc2ccsc12
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| InChI |
InChI=1S/C29H28N6O3S/c1-19-16-22(4-3-12-30)17-20(2)26(19)38-28-27-25(11-15-39-27)32-29(33-28)31-23-9-13-34(14-10-23)18-21-5-7-24(8-6-21)35(36)37/h3-8,11,15-17,23H,9-10,13-14,18H2,1-2H3,(H,31,32,33)/b4-3+
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| InChIKey |
VNXAZAVJEAIILC-ONEGZZNKSA-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: PT00005, Reverse transcriptase/RNaseH
Cell-based Assay
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000247 | MT-4 | Homo sapiens (Human) | 1 |
| 1 |
CC50 = 3520 nM
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