EMIXUSTAT


Synonyms	ACU-4429 Acu-4429 Emixustat
Status
Molecule Category	Free-form
UNII	02DZ1HBF0M
EPA CompTox	DTXSID50150665


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

Structure


InChI Key	WJIGGYYSZBWCGC-MRXNPFEDSA-N
Smiles	NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1
InChI	InChI=1S/C16H25NO2/c17-10-9-16(18)14-7-4-8-15(11-14)19-12-13-5-2-1-3-6-13/h4,7-8,11,13,16,18H,1-3,5-6,9-10,12,17H2/t16-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C16H25NO2
Molecular Weight	263.38
AlogP	3.03
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	55.48
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	19.0

Bioactivity

Mechanism of Action	Action	Reference
Retinoid isomerohydrolase inhibitor	INHIBITOR	PubMed

Cross References

Resources	Reference
ChEMBL	CHEMBL2107821
DrugBank	DB12608
FDA SRS	02DZ1HBF0M
PDB	A3V
PubChem	25221720
SureChEMBL	SCHEMBL966515
ZINC	ZINC000059126886

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).