General Information of the Compound
| Compound ID |
CP0061892
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| Compound Name |
1-(2,6-Difluoro-benzyl)-5-{[methyl-(2-pyridin-2-yl-ethyl)-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 |
C34H27F2N5O4S
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| Molecular Weight |
639.684
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| Canonical SMILES |
CN(CCc1ccccn1)Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(cc1)[N+]([O-])=O
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| InChI |
InChI=1S/C34H27F2N5O4S/c1-38(19-17-23-8-5-6-18-37-23)20-27-30-32(42)40(24-9-3-2-4-10-24)34(43)39(21-26-28(35)11-7-12-29(26)36)33(30)46-31(27)22-13-15-25(16-14-22)41(44)45/h2-16,18H,17,19-21H2,1H3
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| InChIKey |
XPNXWVWCCJFVPE-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