General Information of the Compound
Compound ID
CP0288829
Compound Name
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
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Synonyms
(R,R)-(-)-2-(4-Cyano-3-(trifluoromethyl)phenyl)cyclohexanol
1076225-27-8
4-((1R,2R)-2-Hydroxycyclohexyl)-2(trifluoromethyl)benzonitrile
4-[(1R,2R)-2-hydroxycyclohexyl]-2-(trifluoromethyl)benzonitrile
AKOS024457876
API0010282
BDBM25436
CHEMBL458084
FT-0673658
GTPL6698
KB-79880
MFCD17215970
MolPort-023-276-993
NCGC00370969-01
OY0E00K11M
PF 0998425
PF 998425
PF-0998425
PF-998425
PF-998425, &gt
PF0998425
SB19038
SCHEMBL16763727
UNII-OY0E00K11M
ZINC40865778
arylcyclohexanol, (-)-6a
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Structure
Formula
C14H14F3NO
Molecular Weight
269.266
Canonical SMILES
O[C@@H]1CCCC[C@@H]1c1ccc(C#N)c(c1)C(F)(F)F
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InChI
InChI=1S/C14H14F3NO/c15-14(16,17)12-7-9(5-6-10(12)8-18)11-3-1-2-4-13(11)19/h5-7,11,13,19H,1-4H2/t11-,13-/m1/s1
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InChIKey
MENRRRXHFQYXDW-DGCLKSJQSA-N
Physicochemical Property
logP
3.59558
Rotatable Bonds
1
Heavy Atom Count
19
Polar Areas
44.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
19

"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).

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PubChem ID
CID: 25093231
SID: 56467464
ChEMBL ID
CHEMBL458084
Map of Molecular Bioactivity Related to the Compound
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
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00894, Androgen receptor
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9
 Cell Line Info 
Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 37 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 43 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 26 nM
Clinical Information about the Compound
Drug 1 ( PF-0998425 )
Drug Name PF-0998425
Target(s)
Androgen receptor messenger RNA (AR mRNA)
 Target Info 
Inhibitor