IBEZAPOLSTAT


Synonyms	ACX-362E Acx-362e Ibezapolstat
Status
Molecule Category	UNKNOWN
UNII	5K543KNC5P


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

Structure


InChI Key	DEGSGBKTODESHH-UHFFFAOYSA-N
Smiles	O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2ncn(CCN3CCOCC3)c12
InChI	InChI=1S/C18H20Cl2N6O2/c19-13-2-1-12(9-14(13)20)10-21-18-23-16-15(17(27)24-18)26(11-22-16)4-3-25-5-7-28-8-6-25/h1-2,9,11H,3-8,10H2,(H2,21,23,24,27)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C18H20Cl2N6O2
Molecular Weight	423.3
AlogP	2.37
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	88.07
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Invivo inhibition of Clostridium difficile ATCC 43255 infected in golden syrian hamster assessed as reduction in recurrence rate at 50 mg/kg, po bid for 7 days relative to control	Clostridioides difficile	40.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL4571518
FDA SRS	5K543KNC5P
Guide to Pharmacology	11030
PubChem	136022209
SureChEMBL	SCHEMBL15908884

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).

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).