DOTINURAD

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Search structure


Synonyms	Dotinurad FYU-981 Fyu-981
Status
Molecule Category	UNKNOWN
UNII	305EB53128


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

Structure


InChI Key	VOFLAIHEELWYGO-UHFFFAOYSA-N
Smiles	O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21
InChI	InChI=1S/C14H9Cl2NO4S/c15-9-5-8(6-10(16)13(9)18)14(19)17-7-22(20,21)12-4-2-1-3-11(12)17/h1-6,18H,7H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C14H9Cl2NO4S
Molecular Weight	358.2
AlogP	3.09
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	74.68
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	22.0

Bioactivity

Mechanism of Action	Action	Reference
Solute carrier family 22 member 12 inhibitor	INHIBITOR	PubMed


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(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9	-	5700	-	-	-
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	37-6800	-	-	78-81

Assay Description	Organism	Bioactivity	Reference
Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake at 10 uM preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method	Homo sapiens	81.0 %
Inhibition of human URAT1 expressed in Xenopus laevis oocytes assessed as inhibition of [14C]uric acid uptake measured after 60 mins by liquid scintillation counter method	Homo sapiens	37.2 nM
Inhibition of human URAT1 expressed in Xenopus laevis oocytes mediated [14C]uric acid uptake at 0.1 uM measured after 60 mins by liquid scintillation counter method relative to control	Homo sapiens	78.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL4594446
FDA SRS	305EB53128
PubChem	51349053
SureChEMBL	SCHEMBL10322525

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).