tertatolol   Click here for help

GtoPdb Ligand ID: 571

Synonyms: S-2395
Compound class: Synthetic organic
Comment: The INN-assigned compound tertatolol is a racemic mixture of two enantiomers. The structure shown here does not specify stereochemistry and represents the mixture.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 66.79
Molecular weight 295.16
XLogP 3.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(COc1cccc2c1SCCC2)CNC(C)(C)C
Isomeric SMILES OC(COc1cccc2c1SCCC2)CNC(C)(C)C
InChI InChI=1S/C16H25NO2S/c1-16(2,3)17-10-13(18)11-19-14-8-4-6-12-7-5-9-20-15(12)14/h4,6,8,13,17-18H,5,7,9-11H2,1-3H3
InChI Key HTWFXPCUFWKXOP-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(tert-butylamino)-3-thiochroman-8-yloxypropan-2-ol
International Nonproprietary Names Click here for help
INN number INN
5211 tertatolol
Synonyms Click here for help
S-2395
Database Links Click here for help
BindingDB Ligand 50280934
CAS Registry No. 83688-84-0 (source: Scifinder)
ChEMBL Ligand CHEMBL434200
DrugCentral Ligand 2605
GtoPdb PubChem SID 135651247
PubChem CID 36920
Search Google for chemical match using the InChIKey HTWFXPCUFWKXOP-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HTWFXPCUFWKXOP
Search PubMed clinical trials tertatolol
Search PubMed titles tertatolol
Search PubMed titles/abstracts tertatolol
Search UniChem for chemical match using the InChIKey HTWFXPCUFWKXOP-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone HTWFXPCUFWKXOP
Wikipedia Tertatolol