GANDOTINIB

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Search structure


Synonyms	Gandotinib LY-2784544 LY2784544 Ly-2784544 Ly2784544
Status
Molecule Category	Free-form
UNII	ANC71R916O
EPA CompTox	DTXSID20153789

Structure


InChI Key	SQSZANZGUXWJEA-UHFFFAOYSA-N
Smiles	Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1
InChI	InChI=1S/C23H25ClFN7O/c1-14-9-21(29-28-14)27-22-11-17(13-31-5-7-33-8-6-31)23-26-15(2)20(32(23)30-22)10-16-3-4-18(24)12-19(16)25/h3-4,9,11-12H,5-8,10,13H2,1-2H3,(H2,27,28,29,30)

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C23H25ClFN7O
Molecular Weight	469.95
AlogP	4.03
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	83.37
Molecular species	NEUTRAL
Aromatic Rings	4.0
Heavy Atoms	33.0

Pharmacology

Mechanism of Action	Action	Reference
Tyrosine-protein kinase JAK2 inhibitor	INHIBITOR	PubMed PubMed

Target Conservation


Protein: Tyrosine-protein kinase JAK2 Description: Tyrosine-protein kinase JAK2 Organism : Homo sapiens O60674 ENSG00000096968

Cross References

Resources	Reference
ChEMBL	CHEMBL2107823
DrugBank	DB13040
FDA SRS	ANC71R916O
Guide to Pharmacology	7909
PubChem	46213929
SureChEMBL	SCHEMBL2513132
ZINC	ZINC000068245097

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