ARHALOFENATE

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Search structure


Synonyms	Arhalofenate CB-102 CB102 JNJ-39659100 M-102 M102 MBX-102
Status
Molecule Category	UNKNOWN
UNII	1P01UJR9X1


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	BJBCSGQLZQGGIQ-QGZVFWFLSA-N
Smiles	CC(=O)NCCOC(=O)[C@H](Oc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1
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

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C19H17ClF3NO4
Molecular Weight	415.8
AlogP	4.16
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	64.63
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Bioactivity

Mechanism of Action	Action	Reference
Peroxisome proliferator-activated receptor gamma modulator	MODULATOR	PubMed


Protein: Peroxisome proliferator-activated receptor gamma Description: Peroxisome proliferator-activated receptor gamma Organism : Homo sapiens P37231 ENSG00000132170











Protein: Solute carrier family 22 member 12 Description: Solute carrier family 22 member 12 Organism : Homo sapiens Q96S37 ENSG00000197891

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transcription factor Nuclear receptor Nuclear hormone receptor subfamily 1 Nuclear hormone receptor subfamily 1 group C Nuclear hormone receptor subfamily 1 group C member 3	7365-12000	-	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	12000	-	-	-	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at PPARgamma in human MKN45 cells assessed as cell differentiation after 5 days by Hoechst 33342 staining-based assay	Homo sapiens	500.0 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL2103824
DrugBank	DB11811
FDA SRS	1P01UJR9X1
PubChem	12082259
SureChEMBL	SCHEMBL3302781
ZINC	ZINC000002012859

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).