NAVAFENTEROL

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Synonyms
Status
Molecule Category Free-form
UNII U29GY32XJ4

Structure

InChI Key ZNKWRAKPQQZLNX-ZDQHWEPJSA-N
Smiles CN(CCCn1nnc2cc(CNC[C@H](O)c3ccc(O)c4[nH]c(=O)ccc34)ccc21)[C@H]1CC[C@H](OC(=O)C(O)(c2cccs2)c2cccs2)CC1
InChI
InChI=1S/C38H42N6O6S2/c1-43(25-8-10-26(11-9-25)50-37(48)38(49,33-5-2-19-51-33)34-6-3-20-52-34)17-4-18-44-30-14-7-24(21-29(30)41-42-44)22-39-23-32(46)27-12-15-31(45)36-28(27)13-16-35(47)40-36/h2-3,5-7,12-16,19-21,25-26,32,39,45-46,49H,4,8-11,17-18,22-23H2,1H3,(H,40,47)/t25-,26-,32-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H42N6O6S2
Molecular Weight 742.92
AlogP 5.04
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 165.83
Molecular species BASE
Aromatic Rings 6.0
Heavy Atoms 52.0

Pharmacology

Mechanism of Action Action Reference
Beta-2 adrenergic receptor agonist AGONIST Other PubMed PubMed
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 Acetylcholine receptor
- 1.585 - - -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0.2512 - - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.2512 1.585 - - -

Target Conservation

Protein: Beta-2 adrenergic receptor
Description: Beta-2 adrenergic receptor
Organism : Homo sapiens
P07550 ENSG00000169252
Protein: Muscarinic acetylcholine receptor M3
Description: Muscarinic acetylcholine receptor M3
Organism : Homo sapiens
P20309 ENSG00000133019

Cross References

Resources Reference
ChEMBL CHEMBL4297483
FDA SRS U29GY32XJ4
SureChEMBL SCHEMBL16429536
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