General Information of the Compound
| Compound ID |
CP0085538
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| Compound Name |
6-(5-chloropyrimidin-2-yl)-3-[4-[(2S)-3-ethylsulfonyl-2-hydroxypropoxy]-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one
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| Structure |
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| Formula |
C22H22ClN5O6S
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| Molecular Weight |
519.967
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| Canonical SMILES |
CCS(=O)(=O)C[C@@H](O)COc1ccc(cc1OC)-n1cnn2cc(cc2c1=O)-c1ncc(Cl)cn1
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| InChI |
InChI=1S/C22H22ClN5O6S/c1-3-35(31,32)12-17(29)11-34-19-5-4-16(7-20(19)33-2)27-13-26-28-10-14(6-18(28)22(27)30)21-24-8-15(23)9-25-21/h4-10,13,17,29H,3,11-12H2,1-2H3/t17-/m0/s1
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| InChIKey |
GCQMRTLJHLGXML-KRWDZBQOSA-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