A286982   Click here for help

GtoPdb Ligand ID: 6592

Synonyms: A 286982 | A-286982
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Potent inhibitor of the LFA-1/ICAM-1 interaction [1]. LFA-1 (leukocyte function-associated antigen-1) is a beta2-integrin, and ICAM-1 (CD54) is an endothelial cell adhesion molecule.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 8
Topological polar surface area 111.74
Molecular weight 453.17
XLogP 4.55
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES O=C(N1CCN(CC1)C(=O)C)C=Cc1ccc(c(c1)N(=O)=O)Sc1ccccc1C(C)C
Isomeric SMILES O=C(N1CCN(CC1)C(=O)C)/C=C/c1ccc(c(c1)N(=O)=O)Sc1ccccc1C(C)C
InChI InChI=1S/C24H27N3O4S/c1-17(2)20-6-4-5-7-22(20)32-23-10-8-19(16-21(23)27(30)31)9-11-24(29)26-14-12-25(13-15-26)18(3)28/h4-11,16-17H,12-15H2,1-3H3/b11-9+
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
A 286982 | A-286982
Database Links Click here for help
CAS Registry No. 280749-17-9
ChEMBL Ligand CHEMBL19677
GtoPdb PubChem SID 178103205
PubChem CID 9846729
Search Google for chemical match using the InChIKey HTGGAYLWTDOFDK-PKNBQFBNSA-N
Search Google for chemicals with the same backbone HTGGAYLWTDOFDK
UniChem Compound Search for chemical match using the InChIKey HTGGAYLWTDOFDK-PKNBQFBNSA-N
UniChem Connectivity Search for chemical match using the InChIKey HTGGAYLWTDOFDK-PKNBQFBNSA-N

Product suppliers

View disclaimer

A 286982 (links to external site)
Cat. No. 4228