gandotinib   Click here for help

GtoPdb Ligand ID: 7909

Synonyms: LY-2784544 | LY2784544
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Gandotinib (LY2784544) is a potent ATP-competitive and selective JAK2 inhibitor [2], with potential clinical value for its ability to inhibit the constitutive activity of the JAK2V617F mutation found in myeloproliferative neoplasms (MPNs).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 83.37
Molecular weight 469.18
XLogP 4.58
No. Lipinski's rules broken 0
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Canonical SMILES Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1n[nH]c(c1)C)cc2CN1CCOCC1
Isomeric SMILES Clc1ccc(c(c1)F)Cc1c(C)nc2n1nc(Nc1n[nH]c(c1)C)cc2CN1CCOCC1
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9695 gandotinib
Synonyms Click here for help
LY-2784544 | LY2784544
Database Links Click here for help
CAS Registry No. 1229236-86-5
ChEMBL Ligand CHEMBL2107823
GtoPdb PubChem SID 249565592
PubChem CID 46213929
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UniChem Connectivity Search for chemical match using the InChIKey SQSZANZGUXWJEA-UHFFFAOYSA-N