General Information of the Compound
Compound ID
CP0372172
Compound Name
2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxoimidazolidin-1-yl)benzonitrile
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Synonyms
143782-25-6
2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)benzonitrile
2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxoimidazolidin-1-yl)benzonitrile
4-(3,4,4-Trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-2-(trifluoromethyl)benzonitrile
AC1L318J
ACMC-20n377
BDBM50317664
Benzonitrile, 2-(trifluoromethyl)-4-(3,4,4-trimet
Benzonitrile,2-(trifluoromethyl)-4-(3,4,4-trimethyl-5-oxo-2-thioxo-1-imidazolidinyl)-
CHEMBL1099140
CTK4C3806
DTXSID90162545
RU 56187
RU-56187
SCHEMBL1435262
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Structure
Formula
C14H12F3N3OS
Molecular Weight
327.331
Canonical SMILES
CN1C(=S)N(C(=O)C1(C)C)c1ccc(C#N)c(c1)C(F)(F)F
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InChI
InChI=1S/C14H12F3N3OS/c1-13(2)11(21)20(12(22)19(13)3)9-5-4-8(7-18)10(6-9)14(15,16)17/h4-6H,1-3H3
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InChIKey
HLBUAKQNKJTEIU-UHFFFAOYSA-N
CAS
143782-25-6
Physicochemical Property
logP
2.91898
Rotatable Bonds
1
Heavy Atom Count
22
Polar Areas
47.34
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 132581
SID: 14801722
ChEMBL ID
CHEMBL1099140
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
CL000026 CHO-K1
 Cell Line Info 
Cricetulus griseus (Chinese hamster)  1
1
IC50 = 15 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RU-56187 )
Drug Name RU-56187
Target(s)
Androgen receptor messenger RNA (AR mRNA)
 Target Info 
Inhibitor