RODATRISTAT ETHYL

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Search structure


Synonyms	KAR-5585 KAR5585 Rodatristat ethyl
Status
Molecule Category	Free-form
UNII	507FY6OL37

Structure


InChI Key	TZSZZENYCISATO-WIOPSUGQSA-N
Smiles	CCOC(=O)[C@@H]1CC2(CCN(c3cc(O[C@H](c4ccc(Cl)cc4-c4ccccc4)C(F)(F)F)nc(N)n3)CC2)CN1
InChI	InChI=1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H31ClF3N5O3
Molecular Weight	590.05
AlogP	5.57
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	102.6
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	41.0

Pharmacology

Mechanism of Action	Action	Reference
Tryptophan 5-hydroxylase 1 inhibitor	INHIBITOR	Other

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	55-71

Target Conservation


Protein: Tryptophan 5-hydroxylase 1 Description: Tryptophan 5-hydroxylase 1 Organism : Homo sapiens P17752 ENSG00000129167

Cross References

Resources	Reference
ChEMBL	CHEMBL4069704
FDA SRS	507FY6OL37
Guide to Pharmacology	10646
PubChem	92045025
SureChEMBL	SCHEMBL16573975

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