General Information of the Compound
| Compound ID |
CP0463925
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| Compound Name |
3-(3-(6-ethyl-4-(4-(2-phenoxyacetyl)piperazin-1-yl)thieno[2,3-d]pyrimidin-2-yl)ureido)propanoic acid
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| Structure |
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| Formula |
C24H28N6O5S
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| Molecular Weight |
512.592
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| Canonical SMILES |
CCc1cc2c(nc(NC(=O)NCCC(O)=O)nc2s1)N1CCN(CC1)C(=O)COc1ccccc1
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| InChI |
InChI=1S/C24H28N6O5S/c1-2-17-14-18-21(26-23(27-22(18)36-17)28-24(34)25-9-8-20(32)33)30-12-10-29(11-13-30)19(31)15-35-16-6-4-3-5-7-16/h3-7,14H,2,8-13,15H2,1H3,(H,32,33)(H2,25,26,27,28,34)
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| InChIKey |
NZLROLVZBANOOK-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