General Information of the Compound
| Compound ID |
CP0904024
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| Compound Name |
4-((1S,2S,6R,7R)-9-Isopropyl-1,7-dimethyl-3,5,8,10-tetraoxo-11-oxa-4,9-diaza-tricyclo[5.3.1.0*2,6*]undec-4-yl)-2-trifluoromethyl-benzonitrile
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| Structure |
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| Formula |
C21H18F3N3O5
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| Molecular Weight |
449.385
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| Canonical SMILES |
CC(C)N1C(=O)[C@]2(C)O[C@](C)(C1=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
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| InChI |
InChI=1S/C21H18F3N3O5/c1-9(2)26-17(30)19(3)13-14(20(4,32-19)18(26)31)16(29)27(15(13)28)11-6-5-10(8-25)12(7-11)21(22,23)24/h5-7,9,13-14H,1-4H3/t13-,14+,19+,20-
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| InChIKey |
JHSQCUULNDDNJI-GOFCXKROSA-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: PT00894, Androgen receptor