General Information of the Compound
| Compound ID |
CP0551988
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| Compound Name |
2-[2-(1,1-difluoroethyl)-4-fluorophenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxy-3-methoxyphenoxy]-6H-thieno[2,3-e]indazole
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| Structure |
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| Formula |
C30H27F4N3O3S
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| Molecular Weight |
585.623
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| Canonical SMILES |
COc1cc(Oc2c(sc3c4cn[nH]c4ccc23)-c2ccc(F)cc2C(C)(F)F)ccc1OC1CN(CCCF)C1
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| InChI |
InChI=1S/C30H27F4N3O3S/c1-30(33,34)23-12-17(32)4-6-20(23)29-27(21-7-8-24-22(14-35-36-24)28(21)41-29)40-18-5-9-25(26(13-18)38-2)39-19-15-37(16-19)11-3-10-31/h4-9,12-14,19H,3,10-11,15-16H2,1-2H3,(H,35,36)
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| InChIKey |
IZRIXSQQCWDNQQ-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