cimaterol   Click here for help

GtoPdb Ligand ID: 12578

Synonyms: AB-A 663 | ABA-663 | cimatrol | CL-263,780
Compound class: Synthetic organic
Comment: Cimaterol is a β-adrenoceptor agonist [2].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 82.07
Molecular weight 219.28
XLogP -0.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(C)NCC(C1=CC=C(C(=C1)C#N)N)O
Isomeric SMILES CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O
InChI InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3
InChI Key BUXRLJCGHZZYNE-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile
International Nonproprietary Names Click here for help
INN number INN
5773 cimaterol
Synonyms Click here for help
AB-A 663 | ABA-663 | cimatrol | CL-263,780
Database Links Click here for help
Specialist databases
GPCRdb Ligand cimaterol
Other databases
BindingDB Ligand 50432700
ChEMBL Ligand CHEMBL1374751
GtoPdb PubChem SID 479821368
PubChem CID 2755
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