BI-2545

Ligand id: 9791

Name: BI-2545

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 100.21
Molecular weight 527.14
XLogP 5.58
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
[3,5-bis(trifluoromethyl)phenyl]methyl (1R,5S,6S)-6-{[(1H-1,2,3-benzotriazol-5-yl)formamido]methyl}-3-azabicyclo[3.1.0]hexane-3-carboxylate
Synonyms
BI2545 | compound 19 [PMID: 29259743]
Comments
BI-2545 is a potent autotaxin inhibitor [1], that is a tool compound suitable for in vitro and in vivo studies. It is one of the compounds available via the Boehringer Ingelheim opnMe innovation/collaboration molecular library. Click here to link to the opnMe page for BI-2545.
Database Links
GtoPdb PubChem SID 354702264
PubChem CID 131953432
RCSB PDB Ligand 9V8
Search Google for chemical match using the InChIKey ZDOBSAPHUUUOHX-BJWYYQGGSA-N
Search Google for chemicals with the same backbone ZDOBSAPHUUUOHX
Search UniChem for chemical match using the InChIKey ZDOBSAPHUUUOHX-BJWYYQGGSA-N
Search UniChem for chemicals with the same backbone ZDOBSAPHUUUOHX