Dup-714

Ligand id: 8760

Name: Dup-714

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 11
Hydrogen bond donors 6
Rotatable bonds 14
Topological polar surface area 183.37
Molecular weight 460.26
XLogP 1.26
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Synonyms
acetylphenylalanyl-prolyl-boroarginine | Dup 714 [1]
Database Links
CAS Registry No. 130982-43-3 (source: PubChem)
ChEMBL Ligand CHEMBL290376
GtoPdb PubChem SID 252827418
PubChem CID 122296
RCSB PDB Ligand DP7
Search Google for chemical match using the InChIKey FXFYPTZERULUBS-SQNIBIBYSA-N
Search Google for chemicals with the same backbone FXFYPTZERULUBS
Search UniChem for chemical match using the InChIKey FXFYPTZERULUBS-SQNIBIBYSA-N
Search UniChem for chemicals with the same backbone FXFYPTZERULUBS
Comments
Dup-714 is a small molecule thrombin inhibitor and as such is an antithrombotic agent [1]. Galemmo et al. (1996) describe the development of novel antithrombotic compounds based on this structure [1].