General Information of the Compound
Compound ID
CP0876439
Compound Name
ARHALOFENATE
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Synonyms
(-)-2-(Acetylamino)ethyl (2R)-(4-chlorophenyl)(3-(trifluoromethyl)phenoxy)acetate
1P01UJR9X1
24136-23-0
AKOS032945719
Arhalofenate
Arhalofenate (USAN/INN)
Arhalofenate [USAN:INN]
BDBM50093473
BJBCSGQLZQGGIQ-QGZVFWFLSA-N
Benzeneacetic acid, 4-chloro-alpha-(3-(trifluoromethyl)phenoxy)-, 2-(acetylamino)ethyl ester, (-)-
CB-102
CHEMBL2103824
CJ-31172
CS-6812
D09579
DB11811
HY-14831
JNJ-39659100
M-102
MBX 102
MBX-102
Mbx-102
SB16866
SCHEMBL3302781
UNII-1P01UJR9X1
UNII-K9TZK4MNO6 component BJBCSGQLZQGGIQ-QGZV
ZINC2012859
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Structure
Formula
C19H17ClF3NO4
Molecular Weight
415.795
Canonical SMILES
CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
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InChI
InChI=1S/C19H17ClF3NO4/c1-12(25)24-9-10-27-18(26)17(13-5-7-15(20)8-6-13)28-16-4-2-3-14(11-16)19(21,22)23/h2-8,11,17H,9-10H2,1H3,(H,24,25)/t17-/m1/s1
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InChIKey
BJBCSGQLZQGGIQ-QGZVFWFLSA-N
CAS
24136-23-0
Physicochemical Property
logP
4.1582
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
64.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
28

"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: 12082259
SID: 57304175
ChEMBL ID
CHEMBL2103824
DrugBank ID
DB11811
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: PT00915, Peroxisome proliferator-activated receptor gamma
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000065 HEK293-EBNA
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 7365 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
CL000413 MKN45
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 > 500 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( MBX-102 )
Drug Name MBX-102
Company Metabolex
Indication
Gout
Phase 2/3
Target(s)
Peroxisome proliferator-activated receptor gamma (PPAR-gamma)
 Target Info 
Agonist