NILOTINIB HYDROCHLORIDE MONOHYDRATE

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Search structure


Synonyms	Nilotinib (as hydrochloride) Nilotinib Hydrochloride Monohydrate Nilotinib hydrochloride Nilotinib hydrochloride hydrate Nilotinib hydrochloride monohydrate Tasigna
Status
Molecule Category	Salt-form
UNII	5JHU0N1R6K
EPA CompTox	DTXSID00238967

Structure


InChI Key	YCBPQSYLYYBPDW-UHFFFAOYSA-N
Smiles	Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.Cl.O
InChI	InChI=1S/C28H22F3N7O.ClH.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);1H;1H2

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C28H25ClF3N7O2
Molecular Weight	584.0
AlogP	6.36
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	97.62
Molecular species	NEUTRAL
Aromatic Rings	5.0
Heavy Atoms	39.0

Pharmacology

Mechanism of Action	Action	Reference
Bcr/Abl fusion protein	INHIBITOR	FDA

Target Conservation


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












Protein: Tyrosine-protein kinase ABL 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	CHEMBL1201740
FDA SRS	5JHU0N1R6K
PubChem	16757572
SureChEMBL	SCHEMBL235245

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