compound 11 [PMID: 29442501]

Ligand id: 9819

Name: compound 11 [PMID: 29442501]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 8
Rotatable bonds 28
Topological polar surface area 285.7
Molecular weight 976.28
XLogP 5.76
No. Lipinski's rules broken 4

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-3-[(2S)-2-[(2S)-2-{5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-({1-[bis(4-chlorophenoxy)phosphoryl]butyl}carbamoyl)propanoic acid
Comments
Compound 11 is a peptidyl-diphenyl phosphonate PR3 inhibitor, designed for enhanced inhibitory efficacy [1]. PR3 inhibitors have therapeutic potential for infectious and inflammatory diseases. Its peptide structure is represented as Bt-Val-Tyr-Asp-nValP(O-C6H4-4-Cl)2. Compound 11 is suitable for studies in primate models and human tissues, but is inactive vs. rodent PR3 [1].
Database Links
GtoPdb PubChem SID 354702291
Search Google for chemical match using the InChIKey QFLWZFQWSBQYPS-AWRAUJHKSA-N
Search Google for chemicals with the same backbone QFLWZFQWSBQYPS
Search UniChem for chemical match using the InChIKey QFLWZFQWSBQYPS-AWRAUJHKSA-N
Search UniChem for chemicals with the same backbone QFLWZFQWSBQYPS