GNE-4997   Click here for help

GtoPdb Ligand ID: 9995

Synonyms: compound 28 [PMID: 25844760] | GNE 4997 | GNE4997
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GNE-4997 is a tetrahydroindazole-containing inhibitor of the Tec family tyrosine kinase, interleukin-2-inducible tyrosine kinase (ITK) [1]. ITK is involved in T cell development, differentiation, and effector function, and acts downstream of the T cell receptor (TCR) to mediate phospholipase γ-1 (PLCγ1) phosphorylation and subsequent Ca2+ mobilization.
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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 118.12
Molecular weight 515.18
XLogP 4.98
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1n[nH]c2c1CC1C(C2)(C1(F)F)C)Nc1cnn(c1)C(C1CCCCS1(=O)=O)c1ccccc1
Isomeric SMILES O=C(c1n[nH]c2c1C[C@H]1[C@@](C2)(C1(F)F)C)Nc1cnn(c1)[C@H]([C@@H]1CCCCS1(=O)=O)c1ccccc1
InChI InChI=1S/C25H27F2N5O3S/c1-24-12-18-17(11-20(24)25(24,26)27)21(31-30-18)23(33)29-16-13-28-32(14-16)22(15-7-3-2-4-8-15)19-9-5-6-10-36(19,34)35/h2-4,7-8,13-14,19-20,22H,5-6,9-12H2,1H3,(H,29,33)(H,30,31)/t19-,20-,22-,24+/m0/s1
InChI Key JNRFIKALOWSUBG-CGCKEFBRSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
compound 28 [PMID: 25844760] | GNE 4997 | GNE4997
Database Links Click here for help
GtoPdb PubChem SID 374883882
RCSB PDB Ligand 3P6
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