compound 3 [PMID: 8410973]

Ligand id: 8634

Name: compound 3 [PMID: 8410973]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 14
Hydrogen bond donors 4
Rotatable bonds 22
Topological polar surface area 183.86
Molecular weight 754.35
XLogP 4.56
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(4S)-5-cyclohexyl-2,2-difluoro-N-(2-morpholin-4-ylethyl)-4-[[(2S)-2-[[(2S)-2-(morpholin-4-ylsulfonylamino)-3-phenylpropanoyl]amino]pent-4-enoyl]amino]-3-oxopentanamide
Database Links
BindingDB Ligand 50008139
ChEMBL Ligand CHEMBL287423
PubChem CID 10078814
Search Google for chemical match using the InChIKey MQDDTALXSBQTQP-DTXPUJKBSA-N
Search Google for chemicals with the same backbone MQDDTALXSBQTQP
Search UniChem for chemical match using the InChIKey MQDDTALXSBQTQP-DTXPUJKBSA-N
Search UniChem for chemicals with the same backbone MQDDTALXSBQTQP
Comments
Compound 3 is reported to inhibit human pepsin, in addition to gastricsin and cathepsins D and E [1].