General Information of the Compound
| Compound ID |
CP0967809
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| Compound Name |
{3-[5-(5H-Dibenzo[a,d]cyclohepten-5-yl)-2-oxo-4-thioxo-3,4-dihydro-2H-pyrimidin-1-ylmethyl]-phenoxy}-acetic acid
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| Structure |
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| Formula |
C28H22N2O4S
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| Molecular Weight |
482.561
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| Canonical SMILES |
O=C(O)COc1cccc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=S)[nH]c2=O)c1
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| InChI |
InChI=1S/C28H22N2O4S/c31-25(32)17-34-21-9-5-6-18(14-21)15-30-16-24(27(35)29-28(30)33)26-22-10-3-1-7-19(22)12-13-20-8-2-4-11-23(20)26/h1-14,16,26H,15,17H2,(H,31,32)(H,29,33,35)
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| InChIKey |
PVHWAJRRDFIHLP-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