ilginatinib   Click here for help

GtoPdb Ligand ID: 7839

Synonyms: NS-018 | NS018
PDB Ligand
Compound class: Synthetic organic
Comment: Ilginatinib (NS-018) is a potent and highly selective JAK2 inhibitor. It has an ATP-competitive mode of action. The chemical structure shown here was rendered from the chemical name provided in [1]. The inhibits some Src family kinases in addition to JAK2 [2].
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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 80.55
Molecular weight 389.18
XLogP 4.14
No. Lipinski's rules broken 0
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Canonical SMILES Fc1ccc(cc1)C(Nc1nc(Nc2cnccn2)cc(c1)c1cnn(c1)C)C
Isomeric SMILES Fc1ccc(cc1)[C@@H](Nc1nc(Nc2cnccn2)cc(c1)c1cnn(c1)C)C
InChI InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1
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
10731 ilginatinib
Synonyms Click here for help
NS-018 | NS018
Database Links Click here for help
GtoPdb PubChem SID 223366170
PubChem CID 46866319
RCSB PDB Ligand S59
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