General Information of the Compound
| Compound ID |
CP0852580
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| Compound Name |
3,5-Dimethyl-4-((2-((4-((4-(methylsulfonyl)benzyl)amino)-cyclohexyl)amino)thieno[3,2-d]pyrimidin-4-yl)oxy)benzonitrile
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| Structure |
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| Formula |
C29H31N5O3S2
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| Molecular Weight |
561.733
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| Canonical SMILES |
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(C)(=O)=O)cc3)CC2)nc2ccsc12
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| InChI |
InChI=1S/C29H31N5O3S2/c1-18-14-21(16-30)15-19(2)26(18)37-28-27-25(12-13-38-27)33-29(34-28)32-23-8-6-22(7-9-23)31-17-20-4-10-24(11-5-20)39(3,35)36/h4-5,10-15,22-23,31H,6-9,17H2,1-3H3,(H,32,33,34)
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| InChIKey |
VBDWPMSMXRIPGD-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