T-98475   Click here for help

GtoPdb Ligand ID: 1184

Synonyms: T 98475 | T98475
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 13
Topological polar surface area 108.88
Molecular weight 657.25
XLogP 8.46
No. Lipinski's rules broken 2
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Canonical SMILES CC(OC(=O)c1cn(Cc2c(F)cccc2F)c2c(c1=O)c(CN(Cc1ccccc1)C)c(s2)c1ccc(cc1)NC(=O)C(C)C)C
Isomeric SMILES CC(OC(=O)c1cn(Cc2c(F)cccc2F)c2c(c1=O)c(CN(Cc1ccccc1)C)c(s2)c1ccc(cc1)NC(=O)C(C)C)C
InChI InChI=1S/C37H37F2N3O4S/c1-22(2)35(44)40-26-16-14-25(15-17-26)34-28(19-41(5)18-24-10-7-6-8-11-24)32-33(43)29(37(45)46-23(3)4)21-42(36(32)47-34)20-27-30(38)12-9-13-31(27)39/h6-17,21-23H,18-20H2,1-5H3,(H,40,44)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
propan-2-yl 7-[(2,6-difluorophenyl)methyl]-3-[(methyl-(phenylmethyl)amino)methyl]-2-[4-(2-methylpropanoylamino)phenyl]-4-oxothieno[3,2-e]pyridine-5-carboxylate
Synonyms Click here for help
T 98475 | T98475
Database Links Click here for help
Specialist databases
GPCRdb Ligand T-98475
Other databases
BindingDB Ligand 50109208
CAS Registry No. 199119-18-1 (source: Scifinder)
ChEMBL Ligand CHEMBL71917
GtoPdb PubChem SID 135651225
PubChem CID 9874838
Search Google for chemical match using the InChIKey RANJJVIMTOIWIN-UHFFFAOYSA-N
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UniChem Compound Search for chemical match using the InChIKey RANJJVIMTOIWIN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RANJJVIMTOIWIN-UHFFFAOYSA-N

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T 98475 (links to external site)
Cat. No. 2519