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 9.24
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
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).
Database Links
BindingDB Ligand 50081420
ChEMBL Ligand CHEMBL339486
GtoPdb PubChem SID 318164848
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