General Information of the Compound
| Compound ID |
CP0451047
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| Compound Name |
(E)-3-[3,5-dimethyl-4-[2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]thieno[2,3-d]pyrimidin-4-yl]oxyphenyl]prop-2-enenitrile
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| Formula |
C28H28N6O3S2
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| Molecular Weight |
560.705
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| Canonical SMILES |
Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(Nc2ccc(cc2)N2CCN(CC2)S(C)(=O)=O)nc2sccc12
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| InChI |
InChI=1S/C28H28N6O3S2/c1-19-17-21(5-4-11-29)18-20(2)25(19)37-26-24-10-16-38-27(24)32-28(31-26)30-22-6-8-23(9-7-22)33-12-14-34(15-13-33)39(3,35)36/h4-10,16-18H,12-15H2,1-3H3,(H,30,31,32)/b5-4+
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| InChIKey |
QHIRMUBXJDXTRL-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