EcoDrugPlus


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

Synonyms

ACU-4429

Acu-4429

Emixustat

Status

Molecule Category

Free-form

UNII

02DZ1HBF0M

EPA CompTox

DTXSID50150665


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

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

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

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

Mechanism of Action	Action	Reference
Retinoid isomerohydrolase inhibitor	INHIBITOR	PubMed

Mechanism of Action

Action

Reference

Retinoid isomerohydrolase inhibitor

INHIBITOR

PubMed

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

Resources

Reference

ChEMBL

DrugBank

FDA SRS

PDB

PubChem

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

EMIXUSTAT

Structure

Physicochemical Descriptors

Pharmacology

Cross References