ATACIGUAT

/static/temp/default.svg

Search structure


Synonyms	Ataciguat
Status
Molecule Category	UNKNOWN
UNII	QP166M390Q
EPA CompTox	DTXSID7048746


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

Structure


InChI Key	PQHLRGARXNPFCF-UHFFFAOYSA-N
Smiles	O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1
InChI	InChI=1S/C21H19Cl2N3O6S3/c22-14-1-6-18(25-34(28,29)20-8-7-19(23)33-20)17(13-14)21(27)24-15-2-4-16(5-3-15)35(30,31)26-9-11-32-12-10-26/h1-8,13,25H,9-12H2,(H,24,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H19Cl2N3O6S3
Molecular Weight	576.51
AlogP	4.13
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	121.88
Molecular species	ACID
Aromatic Rings	3.0
Heavy Atoms	35.0

Bioactivity

Mechanism of Action	Action	Reference
Soluble guanylate cyclase activator	ACTIVATOR	PubMed


Protein: Soluble guanylate cyclase Description: Guanylate cyclase soluble subunit alpha-2 Organism : Homo sapiens P33402 ENSG00000152402











Protein: Soluble guanylate cyclase Description: Guanylate cyclase soluble subunit alpha-1 Organism : Homo sapiens Q02108 ENSG00000164116











Protein: Soluble guanylate cyclase Description: Guanylate cyclase soluble subunit beta-1 Organism : Homo sapiens Q02153 ENSG00000061918

Cross References

Resources	Reference
ChEMBL	CHEMBL2107729
DrugBank	DB12805
FDA SRS	QP166M390Q
Guide to Pharmacology	5141
PubChem	213037
SureChEMBL	SCHEMBL491675
ZINC	ZINC000003612878

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).