BATEFENTEROL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 1IAT42T80T

Structure
InChI Key URWYQGVSPQJGGB-DHUJRADRSA-N
Smile COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChI
InChI=1S/C40H42ClN5O7/c1-52-36-22-33(31(41)21-26(36)23-42-24-35(48)29-11-13-34(47)39-30(29)12-14-37(49)45-39)43-38(50)17-20-46-18-15-27(16-19-46)53-40(51)44-32-10-6-5-9-28(32)25-7-3-2-4-8-25/h2-14,21-22,27,35,42,47-48H,15-20,23-24H2,1H3,(H,43,50)(H,44,51)(H,45,49)/t35-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C40H42ClN5O7
Molecular Weight 740.26
AlogP 6.43
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 13.0
Polar Surface Area 165.25
Molecular species BASE
Aromatic Rings 5.0
Heavy Atoms 53.0

Pharmacology

Action Mechanism of Action Reference
AGONIST Beta-2 adrenergic receptor agonist PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 1 Cytochrome P450 family 1A Cytochrome P450 1A2
- - - - 25
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Acetylcholine receptor
- 2 - 2 -
Membrane receptor Family A G protein-coupled receptor Small molecule receptor (family A GPCR) Monoamine receptor Adrenergic receptor
0-0 - - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Pulmonary Disease, Chronic Obstructive 2 D029424 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 743461-65-6
ChEMBL CHEMBL3039518
DrugBank DB12526
FDA SRS 1IAT42T80T
PubChem 10372836
SureChEMBL SCHEMBL384465
ZINC ZINC000096941866
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