General Information of the Compound
| Compound ID |
CP0561531
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| Compound Name |
4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-[4-[3-(sulfamoylamino)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidine
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| Formula |
C28H29N7O3S2
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| Molecular Weight |
575.72
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| Canonical SMILES |
Cc1cc(\C=C\C#N)cc(C)c1Oc1nc(Nc2ccc(cc2)N2CCCC(C2)NS(N)(=O)=O)nc2ccsc12
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| InChI |
InChI=1S/C28H29N7O3S2/c1-18-15-20(5-3-12-29)16-19(2)25(18)38-27-26-24(11-14-39-26)32-28(33-27)31-21-7-9-23(10-8-21)35-13-4-6-22(17-35)34-40(30,36)37/h3,5,7-11,14-16,22,34H,4,6,13,17H2,1-2H3,(H2,30,36,37)(H,31,32,33)/b5-3+
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| InChIKey |
LFOHHWYSEIPYJS-HWKANZROSA-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