General Information of the Compound
| Compound ID |
CP0533198
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| Compound Name |
(E)-3-[3,5-dimethyl-4-[2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
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| Formula |
C29H30N6O3S2
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| Molecular Weight |
574.732
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| Canonical SMILES |
Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(Nc2ccc(CN3CCN(CC3)S(C)(=O)=O)cc2)nc2sccc12
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| InChI |
InChI=1S/C29H30N6O3S2/c1-20-17-23(5-4-11-30)18-21(2)26(20)38-27-25-10-16-39-28(25)33-29(32-27)31-24-8-6-22(7-9-24)19-34-12-14-35(15-13-34)40(3,36)37/h4-10,16-18H,12-15,19H2,1-3H3,(H,31,32,33)/b5-4+
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| InChIKey |
TYXNNFDJZQWHND-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