General Information of the Compound
| Compound ID |
CP0855458
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| Compound Name |
(E)-3-(3,5-Dimethyl-4-((2-((1-(4-(methylsulfonyl)benzyl)piperidin-4-yl)amino)thieno[3,2-d]pyrimidin-4-yl)oxy)phenyl)acrylonitrile
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| Structure |
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| Formula |
C30H31N5O3S2
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| Molecular Weight |
573.744
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| Canonical SMILES |
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
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| InChI |
InChI=1S/C30H31N5O3S2/c1-20-17-23(5-4-13-31)18-21(2)27(20)38-29-28-26(12-16-39-28)33-30(34-29)32-24-10-14-35(15-11-24)19-22-6-8-25(9-7-22)40(3,36)37/h4-9,12,16-18,24H,10-11,14-15,19H2,1-3H3,(H,32,33,34)/b5-4+
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| InChIKey |
IUPMHWHSXMGAAF-SNAWJCMRSA-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