General Information of the Compound
| Compound ID |
CP0906734
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| Compound Name |
4-((1S,2S,6R,7R)-9-Hydroxy-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 |
C18H16F3N3O4
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| Molecular Weight |
395.337
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| Canonical SMILES |
C[C@]12CN(O)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/C18H16F3N3O4/c1-16-7-23(27)8-17(2,28-16)13-12(16)14(25)24(15(13)26)10-4-3-9(6-22)11(5-10)18(19,20)21/h3-5,12-13,27H,7-8H2,1-2H3/t12-,13+,16-,17+
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| InChIKey |
WZCDHHYZYWOUQJ-AZQPONJRSA-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