TAK-637

Ligand id: 9329

Name: TAK-637

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 53.51
Molecular weight 573.19
XLogP 9.25
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(9R)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione
Synonyms
compound (aR,9R)-8b [PMID: 10508446] | TAK 637 | TAK637
Database Links
BindingDB Ligand 50081420
ChEMBL Ligand CHEMBL339486
PubChem CID 9894349
Search Google for chemical match using the InChIKey LDXQLWNPGRANTO-GOSISDBHSA-N
Search Google for chemicals with the same backbone LDXQLWNPGRANTO
Search UniChem for chemical match using the InChIKey LDXQLWNPGRANTO-GOSISDBHSA-N
Search UniChem for chemicals with the same backbone LDXQLWNPGRANTO
Comments
TAK-637 was developed as a tachykinin 1 (NK1) receptor antagonist, and identified as a clinical candidate for the treatment of bladder function disorders [2-3]. TAK-637 is now available for repurposing via the MRC-Industry Asset Sharing Initiative 2016 (full compound list).