ICI 118551   Click here for help

GtoPdb Ligand ID: 543

Synonyms: ICI-118,551 | ICI-118551
PDB Ligand
Compound class: Synthetic organic
Comment: ICI-118,551 is a β-adrenoceptor modulator [3]. This S,S-enantiomer is the most potent optical isomer with regards to activity as a β2-selective β-blocker.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 41.49
Molecular weight 277.2
XLogP 3.34
No. Lipinski's rules broken 0
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Canonical SMILES CC(N[C@H]([C@@H](COc1ccc(c2c1CCC2)C)O)C)C
Isomeric SMILES Cc1c2CCCc2c(cc1)OC[C@H]([C@H](C)NC(C)C)O
InChI InChI=1S/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ICI-118,551 | ICI-118551
Database Links Click here for help
Specialist databases
GPCRdb Ligand ICI 118551
Other databases
BindingDB Ligand 50532364
CAS Registry No. 72795-26-7 (source: Scifinder)
ChEMBL Ligand CHEMBL1233766
GtoPdb PubChem SID 135650367
PubChem CID 5311179
Search Google for chemical match using the InChIKey VFIDUCMKNJIJTO-XJKSGUPXSA-N
Search Google for chemicals with the same backbone VFIDUCMKNJIJTO
SynPHARM 1873 (in complex with β2-adrenoceptor)
UniChem Compound Search for chemical match using the InChIKey VFIDUCMKNJIJTO-XJKSGUPXSA-N
UniChem Connectivity Search for chemical match using the InChIKey VFIDUCMKNJIJTO-XJKSGUPXSA-N
Wikipedia ICI_118551