General Information of the Compound
| Compound ID |
CP0401572
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| Compound Name |
3-(3-(6-ethyl-4-(4-(5-phenylpicolinoyl)piperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
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| Structure |
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| Formula |
C28H29N7O4S
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| Molecular Weight |
559.652
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| Canonical SMILES |
CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)c1ccc(cn1)-c1ccccc1
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| InChI |
InChI=1S/C28H29N7O4S/c1-2-20-16-21-24(31-27(32-25(21)40-20)33-28(39)29-11-10-23(36)37)34-12-14-35(15-13-34)26(38)22-9-8-19(17-30-22)18-6-4-3-5-7-18/h3-9,16-17H,2,10-15H2,1H3,(H,36,37)(H2,29,31,32,33,39)
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| InChIKey |
XYYMRZRNYVJXGO-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