GR-389988   Click here for help

GtoPdb Ligand ID: 10257

Synonyms: Ex. 3-15 [US9174986B2] | GR389988 | GZ389988
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: GR-389988 (a.k.a. GZ389988) is a neurotrophic receptor tyrosine kinase/Trk inhibitor that was developed by Genzyme. It blocks nerve growth factor (NGF)/Trk pathway activation. The chemical structure is claimed in Genzyme's patent US9174986B2 for utility in the treatment of inflammatory diseases, autoimmune disease, defects of bone metabolism and/or cancer, and especially for the management of osteoarthritis and osteoarthritis pain. GR-389988 also inhibits c-FMS, the cellular receptor for colony stimulating factor-1 (CSF-1).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 8
Topological polar surface area 102.24
Molecular weight 470.21
XLogP 4.1
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1cc(ccc1OCc1ccc(cc1)OC)Cn1c(N)nc2c1ncc(c2)c1cnn(c1)C
Isomeric SMILES COc1cc(ccc1OCc1ccc(cc1)OC)Cn1c(N)nc2c1ncc(c2)c1cnn(c1)C
InChI InChI=1S/C26H26N6O3/c1-31-15-20(13-29-31)19-11-22-25(28-12-19)32(26(27)30-22)14-18-6-9-23(24(10-18)34-3)35-16-17-4-7-21(33-2)8-5-17/h4-13,15H,14,16H2,1-3H3,(H2,27,30)
InChI Key HVRWZFQFSQUILC-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
Ex. 3-15 [US9174986B2] | GR389988 | GZ389988
Database Links Click here for help
BindingDB Ligand 164901
CAS Registry No. 1788906-96-6 (source: PubChem)
ChEMBL Ligand CHEMBL3673452
GtoPdb PubChem SID 381744939
PubChem CID 118009787
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