ZIRITAXESTAT

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Search structure


Synonyms	G-451990 G451990 GLPG-1690 GLPG1690 Glpg1690 Ziritaxestat Ziritaxestatn
Status
Molecule Category	Free-form
UNII	I02418V13W

Structure


InChI Key	REQQVBGILUTQNN-UHFFFAOYSA-N
Smiles	CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1
InChI	InChI=1S/C30H33FN8O2S/c1-4-24-29(35(3)30-34-27(25(14-32)42-30)20-5-7-21(31)8-6-20)39-15-22(13-19(2)28(39)33-24)37-11-9-36(10-12-37)18-26(41)38-16-23(40)17-38/h5-8,13,15,23,40H,4,9-12,16-18H2,1-3H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C30H33FN8O2S
Molecular Weight	588.71
AlogP	3.43
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	104.24
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	42.0

Pharmacology

Mechanism of Action	Action	Reference
Autotaxin inhibitor	INHIBITOR	Other

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Phosphodiesterase	-	224-542	-	-	-
Enzyme	-	0.01-242	-	15	90

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Homo sapiens	-	0.01-242	-	15	90
Mus musculus	-	224-418	-	-	83.6-95.2
Rattus norvegicus	-	542	-	-	-

Target Conservation


Protein: Autotaxin Description: Ectonucleotide pyrophosphatase/phosphodiesterase family member 2 Organism : Homo sapiens Q13822 ENSG00000136960

Cross References

Resources	Reference
ChEMBL	CHEMBL3828074
DrugBank	DB15403
FDA SRS	I02418V13W
Guide to Pharmacology	9561
PDB	7NB
PubChem	90420193
SureChEMBL	SCHEMBL16051264

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