General Information of the Compound
| Compound ID |
CP0902635
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| Compound Name |
4-[(1R,2R,6S,7S)-3,5-dioxo-9-propionyl-11-oxa-4,9-diazatricyclo[5.3.1.02,6]undec-4-yl]-2-(trifluoromethyl)benzonitrile
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| Structure |
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| Formula |
C21H20F3N3O4
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| Molecular Weight |
435.402
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| Canonical SMILES |
CCC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[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/C21H20F3N3O4/c1-4-14(28)26-9-19(2)15-16(20(3,10-26)31-19)18(30)27(17(15)29)12-6-5-11(8-25)13(7-12)21(22,23)24/h5-7,15-16H,4,9-10H2,1-3H3/t15-,16+,19-,20+
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| InChIKey |
CKQWOVZXFONCOW-NFQUHZNNSA-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