talinolol   Click here for help

GtoPdb Ligand ID: 4664

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 4
Rotatable bonds 10
Topological polar surface area 82.62
Molecular weight 363.25
XLogP 2.9
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC(CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
Isomeric SMILES OC(CNC(C)(C)C)COc1ccc(cc1)NC(=O)NC1CCCCC1
InChI InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
InChI Key MXFWWQICDIZSOA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-{4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl}-1-cyclohexylurea
International Nonproprietary Names Click here for help
INN number INN
3313 talinolol
Database Links Click here for help
CAS Registry No. 57460-41-0 (source: Scifinder)
ChEMBL Ligand CHEMBL152067
DrugCentral Ligand 2557
GtoPdb PubChem SID 178101379
PubChem CID 68770
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Wikipedia Talinolol