General Information of the Compound
| Compound ID |
CP0571814
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| Compound Name |
3-[3-fluoro-4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-2-[4-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-6H-thieno[2,3-e]indazole
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| Structure |
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| Formula |
C29H23F6N3O2S
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| Molecular Weight |
591.577
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| Canonical SMILES |
FCCCN1CC(C1)Oc1ccc(Oc2c(sc3c2ccc2[nH]ncc32)-c2ccc(F)cc2CC(F)(F)F)cc1F
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| InChI |
InChI=1S/C29H23F6N3O2S/c30-8-1-9-38-14-19(15-38)39-25-7-3-18(11-23(25)32)40-26-21-5-6-24-22(13-36-37-24)27(21)41-28(26)20-4-2-17(31)10-16(20)12-29(33,34)35/h2-7,10-11,13,19H,1,8-9,12,14-15H2,(H,36,37)
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| InChIKey |
MOBMJKFGQNCMFZ-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: PT00886, Estrogen receptor
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2