General Information of the Compound
| Compound ID |
CP0498436
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| Compound Name |
3-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-2-methylsulfanylpyrimidin-4-yl]benzoic acid
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| Structure |
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| Formula |
C22H23N3O4S
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| Molecular Weight |
425.51
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| Canonical SMILES |
COc1ccc(CCNc2cc(nc(SC)n2)-c2cccc(c2)C(O)=O)cc1OC
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| InChI |
InChI=1S/C22H23N3O4S/c1-28-18-8-7-14(11-19(18)29-2)9-10-23-20-13-17(24-22(25-20)30-3)15-5-4-6-16(12-15)21(26)27/h4-8,11-13H,9-10H2,1-3H3,(H,26,27)(H,23,24,25)
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| InChIKey |
QMFYZORHTUFQLM-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