ITACITINIB

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Search structure


Synonyms	INCB-039110 INCB039110 Incb-039110 Incb-39110 Itacitinib
Status
Molecule Category	Free-form
ATC	L04AA46
UNII	19J3781LPM

Structure


InChI Key	KTBSXLIQKWEBRB-UHFFFAOYSA-N
Smiles	N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1
InChI	InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C26H23F4N9O
Molecular Weight	553.52
AlogP	3.6
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	119.62
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	40.0

Pharmacology

Mechanism of Action	Action	Reference
Tyrosine-protein kinase JAK1 inhibitor	INHIBITOR	PubMed PubMed

Target Conservation


Protein: Tyrosine-protein kinase JAK1 Description: Tyrosine-protein kinase JAK1 Organism : Homo sapiens P23458 ENSG00000162434

Cross References

Resources	Reference
ChEMBL	CHEMBL3622820
DrugBank	DB12154
FDA SRS	19J3781LPM
Guide to Pharmacology	8364
PubChem	53380437
SureChEMBL	SCHEMBL2396080
ZINC	ZINC000118795962

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