NBI-74330

Ligand id: 839

Name: NBI-74330

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 0
Rotatable bonds 11
Topological polar surface area 75.63
Molecular weight 605.21
XLogP 7.18
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-[1-[3-(4-ethoxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-(pyridin-3-ylmethyl)acetamide
Synonyms
(±)-NBI 74330 | NBI74330
Database Links
GtoPdb PubChem SID 135650695
PubChem CID 10167713
Search Google for chemical match using the InChIKey XMRGQUDUVGRCBS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone XMRGQUDUVGRCBS
Search UniChem for chemical match using the InChIKey XMRGQUDUVGRCBS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone XMRGQUDUVGRCBS
Comments
NBI-74330 is a potent and selective CXCR3 antagonist [1]. CXCR3 is predominantly expressed on T helper type 1 (Th1) cells that are involved in inflammatory diseases. The endogenous ligands for CXCR3 are CXCL9, CXCL10, and CXCL11 that are produced at inflammatory sites and are pro-chemoattractant towards pathological Th1 cells.