General Information of the Compound
| Compound ID |
CP0859765
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| Compound Name |
4-((1S,2S,6R,7R)-9-Cyclopropanecarbonyl-1,7-dimethyl-3,5-dioxo-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 |
C22H20F3N3O4
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| Molecular Weight |
447.413
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| Canonical SMILES |
C[C@]12CN(C(=O)C3CC3)C[C@](C)(O1)[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/C22H20F3N3O4/c1-20-9-27(17(29)11-3-4-11)10-21(2,32-20)16-15(20)18(30)28(19(16)31)13-6-5-12(8-26)14(7-13)22(23,24)25/h5-7,11,15-16H,3-4,9-10H2,1-2H3/t15-,16+,20-,21+
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| InChIKey |
GCBWXGNQAJQNCP-LPTDTENNSA-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