General Information of the Compound
Compound ID
CP0109247
Compound Name
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
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Synonyms
0D8FJQ0ADW
154992-24-2
4-(3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)-2-(trifluoromethyl)benzonitrile
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)benzonitrile
4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
AK-64424
ARBYGDBJECGMGA-UHFFFAOYSA-N
Benzonitrile, 4-[3-(4-hydroxybutyl)-4,4-dimethyl-2,5-dioxo-1-imidazolidinyl]-2-(trifluoromethyl)-
CHEMBL9337
RU 58841
RU-58841
RU58841
UNII-0D8FJQ0ADW
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Structure
Formula
C17H18F3N3O3
Molecular Weight
369.343
Canonical SMILES
CC1(C)N(CCCCO)C(=O)N(C1=O)c1ccc(C#N)c(c1)C(F)(F)F
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InChI
InChI=1S/C17H18F3N3O3/c1-16(2)14(25)23(15(26)22(16)7-3-4-8-24)12-6-5-11(10-21)13(9-12)17(18,19)20/h5-6,9,24H,3-4,7-8H2,1-2H3
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InChIKey
ARBYGDBJECGMGA-UHFFFAOYSA-N
CAS
154992-24-2
Physicochemical Property
logP
2.89678
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
84.64
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
26

"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: 132981
SID: 14828734
ChEMBL ID
CHEMBL9337
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)  2
1
IC50 = 15.9 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 16 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000284 MDA-MB-453
 Cell Line Info 
Homo sapiens (Human)  2
1
IC50 = 31.1 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
2
IC50 = 40 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000111 MDA-MB-231
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 32 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( RU-58841 )
Drug Name RU-58841
Indication
Acne vulgaris
Discontinued in Phase 1
Target(s)
Androgen receptor messenger RNA (AR mRNA)
 Target Info 
Inhibitor