BI-2545   

GtoPdb Ligand ID: 9791

Synonyms: BI2545 | compound 19 [PMID: 29259743]
Compound class: Synthetic organic
Comment: 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.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 100.21
Molecular weight 527.14
XLogP 4.25
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CC2C(C1)C2CNC(=O)c1ccc2c(c1)nn[nH]2)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Isomeric SMILES O=C(N1C[C@@H]2[C@H](C1)[C@@H]2CNC(=O)c1ccc2c(c1)nn[nH]2)OCc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI InChI=1S/C23H19F6N5O3/c24-22(25,26)13-3-11(4-14(6-13)23(27,28)29)10-37-21(36)34-8-16-15(17(16)9-34)7-30-20(35)12-1-2-18-19(5-12)32-33-31-18/h1-6,15-17H,7-10H2,(H,30,35)(H,31,32,33)/t15-,16+,17-
InChI Key ZDOBSAPHUUUOHX-BJWYYQGGSA-N
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]
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