PONATINIB HYDROCHLORIDE

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Search structure


Trade Names	ICLUSIG
Synonyms	AP-24534 HCL AP24534 HCL Iclusig Ponatinib hydrochloride
Status
Molecule Category	Salt-form
UNII	96R6PU3D8J
EPA CompTox	DTXSID50149655
Parent Compound:	PONATINIB

Structure


InChI Key	BWTNNZPNKQIADY-UHFFFAOYSA-N
Smiles	Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.Cl
InChI	InChI=1S/C29H27F3N6O.ClH/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37;/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39);1H

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C29H28ClF3N6O
Molecular Weight	569.03
AlogP	4.46
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	65.77
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	39.0

Pharmacology

Mechanism of Action	Action	Reference
Bcr/Abl fusion protein inhibitor	INHIBITOR	PubMed DailyMed

Target Conservation


Protein: Bcr/Abl fusion protein Description: Tyrosine-protein kinase ABL1 Organism : Homo sapiens P00519 ENSG00000097007












Protein: Bcr/Abl fusion protein Description: Breakpoint cluster region protein Organism : Homo sapiens P11274 ENSG00000186716

Cross References

Resources	Reference
ChEMBL	CHEMBL2105708
FDA SRS	96R6PU3D8J
Guide to Pharmacology	5890
KEGG	D09950
PDB	0LI
PubChem	46908927
SureChEMBL	SCHEMBL15798559
ZINC	ZINC36701290

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