compound 21 [PMID: 24900635]

Ligand id: 8187

Name: compound 21 [PMID: 24900635]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 4
Rotatable bonds 7
Topological polar surface area 95.83
Molecular weight 505.15
XLogP 6.95
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
1-[3-[5-(3-aminophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
Database Links
ChEMBL Ligand CHEMBL3109212
GtoPdb PubChem SID 249565867
PubChem CID 76332060
Search Google for chemical match using the InChIKey QQTPMHCXBYRWFQ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone QQTPMHCXBYRWFQ
Search UniChem for chemical match using the InChIKey QQTPMHCXBYRWFQ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone QQTPMHCXBYRWFQ
Comments
Compound 21 is a derivative synthesised and assessed in a medicinal chemistry study to identify potent small molecule inhibitors of receptor (TNFRSF)-interacting serine-threonine kinase 1 (RIPK1) [2].