MILVETEROL

/static/temp/default.svg

Search structure


Synonyms	GSK-159797 GSK159797 Gsk159797 Milveterol TD3327
Status
Molecule Category	UNKNOWN
UNII	LGY1VQ9622
EPA CompTox	DTXSID30215640


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	BMKINZUHKYLSKI-DQEYMECFSA-N
Smiles	O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O
InChI	InChI=1S/C25H29N3O4/c29-17-28-22-14-20(8-11-23(22)30)24(31)15-26-13-12-18-6-9-21(10-7-18)27-16-25(32)19-4-2-1-3-5-19/h1-11,14,17,24-27,30-32H,12-13,15-16H2,(H,28,29)/t24-,25-/m0/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C25H29N3O4
Molecular Weight	435.52
AlogP	2.97
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	12.0
Polar Surface Area	113.85
Molecular species	BASE
Aromatic Rings	3.0
Heavy Atoms	32.0

Bioactivity

Mechanism of Action	Action	Reference
Beta-2 adrenergic receptor agonist	AGONIST


Protein: Beta-2 adrenergic receptor Description: Beta-2 adrenergic receptor Organism : Homo sapiens P07550 ENSG00000169252

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor	0-1	-	-	3-3	-

Assay Description	Organism	Bioactivity	Reference
Agonist activity at recombinant human beta2-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay	Homo sapiens	0.0631 nM
Agonist activity at recombinant human beta1-adrenoceptor expressed in whole cells assessed as cAMP accumulation by homogeneous radioimmunoassay	Homo sapiens	25.12 nM
Agonist activity at beta2-adrenoceptor endogenously expressed in human BEAS-2B cells assessed as cAMP accumulation by homogeneous radioimmunoassay	Homo sapiens	0.5012 nM
Agonist activity at human recombinant beta2 receptor assessed as cAMP accumulation by radioimmunoassay and cell based assay	Homo sapiens	0.0631 nM
Displacement of [3H]dihydroalprenolol from beta2 receptor (unknown origin) by liquid scintillation counting and cell based assay	Homo sapiens	3.162 nM
Agonist activity at beta2 receptor in guinea pig trachea assessed as fast onset of inhibition of electrically stimulated contraction	Cavia porcellus	0.05012 nM
Displacement of [3H]dihydroalprenolol from human beta2 adrenergic receptor expressing cell membrane by competition binding assay	Homo sapiens	3.162 nM
Agonist activity at human beta1 adrenergic receptor expressed in cells by cAMP accumulation assay	Homo sapiens	25.12 nM
Agonist activity at human beta2 adrenergic receptor expressed in cells by cAMP accumulation assay	Homo sapiens	0.0631 nM
Agonist activity at human beta3 adrenergic receptor expressed in cells by cAMP accumulation assay	Homo sapiens	39.81 nM
Agonist activity at human beta2 adrenergic receptor in human BEAS-2B cells by cAMP accumulation assay	Homo sapiens	0.5012 nM

Related Entries

Cross References

Resources	Reference
ChEMBL	CHEMBL1940832
FDA SRS	LGY1VQ9622
PubChem	9892481
SureChEMBL	SCHEMBL265694

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).