RIPK2 inhibitor 5   Click here for help

GtoPdb Ligand ID: 10419

Synonyms: compound 5 [PMID: 31265286]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: This compound is a selective inhibitor of receptor interacting serine/threonine kinase 2 (RIPK2) [1-2]. It is the active metabolite of the phosphate ester prodrug RIPK2 inhibitor 3.
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 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 150.92
Molecular weight 458.11
XLogP 2.72
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OCCOc1cc2ncnc(c2cc1S(=O)(=O)C(C)(C)C)Nc1ccc2c(c1)ncs2
Isomeric SMILES OCCOc1cc2ncnc(c2cc1S(=O)(=O)C(C)(C)C)Nc1ccc2c(c1)ncs2
InChI InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
InChI Key UHDOJINBFLDQJM-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
Prodrug RIPK2 inhibitor 3
IUPAC Name Click here for help
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethanol
Synonyms Click here for help
compound 5 [PMID: 31265286]
Database Links Click here for help
GtoPdb PubChem SID 385612179
PubChem CID 71258526
RCSB PDB Ligand KA2
Search Google for chemical match using the InChIKey UHDOJINBFLDQJM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone UHDOJINBFLDQJM
Search UniChem for chemical match using the InChIKey UHDOJINBFLDQJM-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone UHDOJINBFLDQJM