General Information of the Compound
| Compound ID |
CP0061899
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| Compound Name |
1-(4-(1-(2,6-difluorobenzyl)-5-((benzyl(methyl)amino)methyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl)phenyl)-3-benzylurea
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| Structure |
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| Formula |
C42H35F2N5O3S
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| Molecular Weight |
727.837
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| Canonical SMILES |
CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NCc2ccccc2)cc1)Cc1ccccc1
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| InChI |
InChI=1S/C42H35F2N5O3S/c1-47(25-29-14-7-3-8-15-29)26-34-37-39(50)49(32-16-9-4-10-17-32)42(52)48(27-33-35(43)18-11-19-36(33)44)40(37)53-38(34)30-20-22-31(23-21-30)46-41(51)45-24-28-12-5-2-6-13-28/h2-23H,24-27H2,1H3,(H2,45,46,51)
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| InChIKey |
POAHYXZXLSZBDG-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
Protein ID: PT01836, Gonadotropin-releasing hormone receptor
Cell-based Assay