TAK-637   Click here for help

GtoPdb Ligand ID: 9329

Synonyms: compound (aR,9R)-8b [PMID: 10508446] | TAK 637 | TAK637
Compound class: Synthetic organic
Comment: 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).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 5
Topological polar surface area 55.2
Molecular weight 573.19
XLogP 7.93
No. Lipinski's rules broken 1
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Canonical SMILES CC1CCn2c(C(=O)N(C1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c(c1ccc(cc1)C)c1c(c2=O)nccc1
Isomeric SMILES C[C@@H]1CCn2c(C(=O)N(C1)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c(c1ccc(cc1)C)c1c(c2=O)nccc1
InChI InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound (aR,9R)-8b [PMID: 10508446] | TAK 637 | TAK637
Database Links Click here for help
Specialist databases
GPCRdb Ligand TAK-637
Other databases
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
UniChem Compound Search for chemical match using the InChIKey LDXQLWNPGRANTO-GOSISDBHSA-N
UniChem Connectivity Search for chemical match using the InChIKey LDXQLWNPGRANTO-GOSISDBHSA-N