MIRABEGRON

/static/temp/default.svg Search structure
Trade Names
Synonyms
Status
Molecule Category Free-form
ATC G04BD12
UNII MVR3JL3B2V

Structure

InChI Key PBAPPPCECJKMCM-IBGZPJMESA-N
Smiles Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1
InChI
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N4O2S
Molecular Weight 396.52
AlogP 2.77
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 100.27
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Beta-3 adrenergic receptor agonist AGONIST Expert
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6
- - - - 87
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- - - - 87

Target Conservation

Protein: Beta-3 adrenergic receptor
Description: Beta-3 adrenergic receptor
Organism : Homo sapiens
P13945 ENSG00000188778

Cross References

Resources Reference
ChEBI 65349
ChEMBL CHEMBL2095212
DrugBank DB08893
DrugCentral 4382
FDA SRS MVR3JL3B2V
Guide to Pharmacology 7445
PDB H6U
PubChem 9865528
SureChEMBL SCHEMBL904788
ZINC ZINC000001996784
CONTENTS