General Information of the Compound
Compound ID
CP0106591
Compound Name
2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID
    Show/Hide
Synonyms
111GE013
2-(3-CYANO-4-ISOBUTOXY-PHENYL)-4-METHYL-5-THIAZOLE-CARBOXYLIC ACID
2-(3-Cyano-4-(2-methylpropoxy)phenyl)-4-methylthiazole-5-carboxylic acid;2-(3-Cyano-4-isobutoxyphenyl)-4-methyl-5-thiazolecarboxylic acid
2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
Adenuric
Febuxostat
Febuxostat (JAN/USAN/INN)
Febuxostat [USAN]
S1547
TEI
TMX 67
TMX-67
TMX-67, Adenuric, Uloric, Febuxostat
Tei 6720
Tei-6720
Uloric
Uloric (TN)
    Show/Hide
Structure
Formula
C16H16N2O3S
Molecular Weight
316.382
Canonical SMILES
CC(C)COc1ccc(cc1C#N)-c1nc(C)c(s1)C(O)=O
    Show/Hide
InChI
InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20)
    Show/Hide
InChIKey
BQSJTQLCZDPROO-UHFFFAOYSA-N
CAS
144060-53-7
Physicochemical Property
logP
3.7232
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
83.21
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 134018
SID: 12014717
ChEMBL ID
CHEMBL1164729
DrugBank ID
DB04854
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: PT05334, ATP-binding cassette sub-family C member 4
 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 = 1900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Protein ID: PT04542, Bile salt export pump
 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 = 42900 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Febuxostat )
Drug Name Febuxostat
Company Takeda
Indication
Hyperuricaemia
Approved
Target(s)
Xanthine dehydrogenase/oxidase (XDH)
 Target Info 
Inhibitor