compound 5 [PMID: 21741839]

Ligand id: 8670

Name: compound 5 [PMID: 21741839]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 12
Hydrogen bond donors 6
Rotatable bonds 15
Topological polar surface area 218.23
Molecular weight 556.26
XLogP 2.63
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-1-[(2R)-2-(benzylsulfonylamino)-5-(diaminomethylideneamino)pentanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide
Database Links
ChEMBL Ligand CHEMBL1229259
PubChem CID 46899577
RCSB PDB Ligand BJA
Search Google for chemical match using the InChIKey QKFCYPKTTJCUSZ-YADHBBJMSA-N
Search Google for chemicals with the same backbone QKFCYPKTTJCUSZ
Search UniChem for chemical match using the InChIKey QKFCYPKTTJCUSZ-YADHBBJMSA-N
Search UniChem for chemicals with the same backbone QKFCYPKTTJCUSZ
Comments
Compound 5 is reported to inhibit the human airway trypsin-like protease HAT (TMPRSS11D) and the related transmembrane protease TMPRSS2 [1].