General Information of the Compound
| Compound ID |
CP0545000
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| Compound Name |
2-[4-chloro-2-(1,1-difluoroethyl)phenyl]-3-[4-[1-(3-fluoropropyl)azetidin-3-yl]oxyphenoxy]-6H-thieno[2,3-e]indazole
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| Structure |
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| Formula |
C29H25ClF3N3O2S
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| Molecular Weight |
572.052
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| Canonical SMILES |
CC(F)(F)c1cc(Cl)ccc1-c1sc2c(ccc3[nH]ncc23)c1Oc1ccc(OC2CN(CCCF)C2)cc1
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| InChI |
InChI=1S/C29H25ClF3N3O2S/c1-29(32,33)24-13-17(30)3-8-21(24)28-26(22-9-10-25-23(14-34-35-25)27(22)39-28)38-19-6-4-18(5-7-19)37-20-15-36(16-20)12-2-11-31/h3-10,13-14,20H,2,11-12,15-16H2,1H3,(H,34,35)
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| InChIKey |
ZODICFXFVWCCEB-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: PT00889, Estrogen receptor beta