EcoDrugPlus


Synonyms	Ruzinurad SHR4640 Shr-4640 Shr4640
Status
Molecule Category	Free-form
UNII	UP8J9CA76I

Synonyms

Ruzinurad

SHR4640

Shr-4640

Shr4640

Status

Molecule Category

Free-form

UNII

UP8J9CA76I


InChI Key	QGBWIYLNOBYNDL-UHFFFAOYSA-N
Smiles	O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1
InChI	InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)

InChI Key

QGBWIYLNOBYNDL-UHFFFAOYSA-N

Smiles

O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1

InChI

InChI=1S/C14H12BrNO2S/c15-9-2-3-11-10(8-9)12(4-7-16-11)19-14(13(17)18)5-1-6-14/h2-4,7-8H,1,5-6H2,(H,17,18)

Property Name	Value
Molecular Formula	C14H12BrNO2S
Molecular Weight	338.23
AlogP	4.1
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	50.19
Molecular species	ACID
Aromatic Rings	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H12BrNO2S

Molecular Weight

338.23

AlogP

4.1

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

50.19

Molecular species

ACID

Aromatic Rings

2.0

Heavy Atoms

19.0

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters	-	33-33.7	-	-	-

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters

33-33.7

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	33-33.7	-	-	-

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Homo sapiens

33-33.7

Resources	Reference
ChEMBL	CHEMBL3746329
FDA SRS	UP8J9CA76I
SureChEMBL	SCHEMBL16247926
ZINC	ZINC000220384946

Resources

Reference

ChEMBL

FDA SRS

SureChEMBL

ZINC

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

SHR-4640

Structure

Physicochemical Descriptors

Pharmacology

Cross References