Structure

InChI Key RATSWNOMCHFQGJ-XODSYJLDSA-N
Smile COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1.O.O.O=C(O)/C=C/C(=O)O
InChI
InChI=1S/2C19H24N2O4.C4H4O4.2H2O/c2*1-13(9-14-3-6-16(25-2)7-4-14)20-11-19(24)15-5-8-18(23)17(10-15)21-12-22;5-3(6)1-2-4(7)8;;/h2*3-8,10,12-13,19-20,23-24H,9,11H2,1-2H3,(H,21,22);1-2H,(H,5,6)(H,7,8);2*1H2/b;;2-1+;;

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H56N4O14
Molecular Weight 840.92
AlogP 2.22
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 9.0
Polar Surface Area 90.82
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Pharmacology

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

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Bronchial Spasm 4 D001986 ClinicalTrials
Pulmonary Disease, Chronic Obstructive 4 D029424 ClinicalTrials
Bronchiectasis 3 D001987 ClinicalTrials
Bronchitis 3 D001991 ClinicalTrials
Tobacco Use Disorder 3 D014029 ClinicalTrials
Severe Acute Respiratory Syndrome 2 D045169 ClinicalTrials
Hypersensitivity 2 D006967 ClinicalTrials
Bronchiolitis Obliterans 2 D001989 ClinicalTrials
Respiratory Distress Syndrome 2 D012128 ClinicalTrials
Lung Neoplasms 1 D008175 ClinicalTrials

Related Entries

MCS

Scaffolds

Mixture
Mixture
Mixture

Adverse Reactions

System Organ Classification (SOC)
Relative Frequency (%)
Respiratory, thoracic and mediastinal disorders
22.29
General disorders and administration site conditions
12.45
Cardiac disorders
9.18
Nervous system disorders
7.05
Injury, poisoning and procedural complications
6.13
Psychiatric disorders
5.65
Infections and infestations
5.4
Vascular disorders
4.28
Musculoskeletal and connective tissue disorders
4.15
Gastrointestinal disorders
3.71
Investigations
3.55
Immune system disorders
3.24
Metabolism and nutrition disorders
2.2

Cross References

Resources Reference
ChEMBL CHEMBL3989798
FDA SRS W34SHF8J2K
PubChem 45358055