neoceptin-4

Ligand id: 9138

Name: neoceptin-4

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 12
Topological polar surface area 110.88
Molecular weight 476.23
XLogP 7.02
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
tert-butyl (2R)-2-({4-amino-3-[(4-hydroxyphenyl)methoxy]phenyl}formamido)-4-phenylbutanoate
Database Links
PubChem CID 121231399
Search Google for chemical match using the InChIKey NRHPXDROGIVILZ-XMMPIXPASA-N
Search Google for chemicals with the same backbone NRHPXDROGIVILZ
Search UniChem for chemical match using the InChIKey NRHPXDROGIVILZ-XMMPIXPASA-N
Search UniChem for chemicals with the same backbone NRHPXDROGIVILZ
Comments
Neoceptin-4 is a synthetic Toll-like receptor 4 (TLR4) agonist [2]. It bears no structural similarity with the endogenous ligand for TLR4, LPS. This is one of the compounds claimed in patent WO2014131023 [1]. This is one of the compounds claimed in patent WO2014131023 [1] in which the neoceptin's action as an immune systen adjuvant is claimed. Neoceptins are claimed for their ability to elicit an immune response via the TLR4, without the toxicity exhibited by LPS.