General Information of the Compound
| Compound ID |
CP0061904
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| Compound Name |
1-(2,6-Difluoro-benzyl)-5-[(methyl-phenethyl-amino)-methyl]-6-(4-nitro-phenyl)-3-phenyl-1H-thieno[2,3-d]pyrimidine-2,4-dione
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| Structure |
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| Formula |
C35H28F2N4O4S
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| Molecular Weight |
638.696
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| Canonical SMILES |
CN(CCc1ccccc1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C35H28F2N4O4S/c1-38(20-19-23-9-4-2-5-10-23)21-28-31-33(42)40(25-11-6-3-7-12-25)35(43)39(22-27-29(36)13-8-14-30(27)37)34(31)46-32(28)24-15-17-26(18-16-24)41(44)45/h2-18H,19-22H2,1H3
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| InChIKey |
OQYQGAZMILYSTF-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