inhibitor 1 [Colombo et al., 2012]

Ligand id: 8624

Name: inhibitor 1 [Colombo et al., 2012]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 9
Rotatable bonds 22
Topological polar surface area 343.41
Molecular weight 646.31
XLogP -2.23
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]pentanediamide
Database Links
ChEMBL Ligand CHEMBL2086421
PubChem CID 70689167
Search Google for chemical match using the InChIKey JRNGHBUUFQDBPT-LAQRGFTBSA-N
Search Google for chemicals with the same backbone JRNGHBUUFQDBPT
Search UniChem for chemical match using the InChIKey JRNGHBUUFQDBPT-LAQRGFTBSA-N
Search UniChem for chemicals with the same backbone JRNGHBUUFQDBPT
Comments
Inhibitor 1 is a peptidomimetic inhibitor of matriptase enzymes, based on the P4−P1 (Arg-Gln-Ala-Arg) portion of the activation peptide of matriptase [1].