ICI 118551   Click here for help

GtoPdb Ligand ID: 543

Synonyms: ICI-118,551 | ICI-118551
Compound class: Synthetic organic
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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
SMILES / InChI / InChIKey
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Canonical SMILES CC(NC(C(COc1ccc(c2c1CCC2)C)O)C)C
Isomeric SMILES CC(N[C@H]([C@H](COc1ccc(c2c1CCC2)C)O)C)C
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
InChI Key VFIDUCMKNJIJTO-BBRMVZONSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2R,3S)-1-[(7-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-3-(propan-2-ylamino)butan-2-ol
Synonyms Click here for help
ICI-118,551 | ICI-118551
Database Links Click here for help
BindingDB Ligand 27960
CAS Registry No. 72795-26-7 (source: Scifinder)
ChEMBL Ligand CHEMBL198059
GtoPdb PubChem SID 135650367
PubChem CID 5484725
Search Google for chemical match using the InChIKey VFIDUCMKNJIJTO-BBRMVZONSA-N
Search Google for chemicals with the same backbone VFIDUCMKNJIJTO
Search UniChem for chemical match using the InChIKey VFIDUCMKNJIJTO-BBRMVZONSA-N
Search UniChem for chemicals with the same backbone VFIDUCMKNJIJTO
SynPHARM 1873 (in complex with β2-adrenoceptor)
Wikipedia ICI_118551