CENERIMOD

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Search structure


Synonyms	ACT-334441 ACT334441 Act-334441 Cenerimod
Status
Molecule Category	Free-form
UNII	Y333RS1786

Structure


InChI Key	KJKKMMMRWISKRF-FQEVSTJZSA-N
Smiles	CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO
InChI	InChI=1S/C25H31N3O5/c1-4-16-10-18(9-15(2)23(16)32-14-20(30)13-29)24-27-25(33-28-24)19-11-21(17-7-5-6-8-17)26-22(12-19)31-3/h9-12,17,20,29-30H,4-8,13-14H2,1-3H3/t20-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H31N3O5
Molecular Weight	453.54
AlogP	4.07
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	110.73
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	33.0

Pharmacology

Mechanism of Action	Action	Reference
Sphingosine 1-phosphate receptor Edg-1 modulator	MODULATOR	PubMed Other PubMed

Target Conservation


Protein: Sphingosine 1-phosphate receptor Edg-1 Description: Sphingosine 1-phosphate receptor 1 Organism : Homo sapiens P21453 ENSG00000170989

Cross References

Resources	Reference
ChEMBL	CHEMBL4297505
DrugBank	DB12705
FDA SRS	Y333RS1786
Guide to Pharmacology	9824
PubChem	49871973
SureChEMBL	SCHEMBL2671193
ZINC	ZINC000167253016

CONTENTS

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