Details of the Drug

General Information of Drug (ID: DMBX2RE)

Drug Name
MN-221
Synonyms Bedoradrine
Indication
Disease Entry ICD 11 Status REF
Aging skin EE40 Phase 2 [1]
Exacerbation of acute asthma CA23.30 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 955.1
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 18
Hydrogen Bond Donor Count 10
Hydrogen Bond Acceptor Count 16
Chemical Identifiers
Formula
C48H66N4O14S
IUPAC Name
2-[[(7S)-7-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(2-hydroxyethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylacetamide;sulfuric acid
Canonical SMILES
CN(C)C(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=C(C=C3)O)CCO)O)C=C1.CN(C)C(=O)COC1=CC2=C(CC[C@@H](C2)NC[C@@H](C3=CC(=C(C=C3)O)CCO)O)C=C1.OS(=O)(=O)O
InChI
InChI=1S/2C24H32N2O5.H2O4S/c2*1-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27;1-5(2,3)4/h2*4-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3;(H2,1,2,3,4)/t2*20-,23-;/m00./s1
InChIKey
VPCOODFYDJWLHD-YMZXMBPUSA-N
Cross-matching ID
PubChem CID
9963056
CAS Number
194785-31-4
UNII
4EAR229231
DrugBank ID
DB05590
TTD ID
D0YF4I
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-2 (ADRB2) TT2CJVK ADRB2_HUMAN Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Aging skin
ICD Disease Classification EE40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 4.88E-01 -0.05 -0.12
Adrenergic receptor beta-2 (ADRB2) DTT ADRB2 7.10E-01 0.06 0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 ClinicalTrials.gov (NCT00683449) Study Evaluating the Safety and Effects of MN-221 in Subjects Experiencing an Acute Exacerbation of Asthma. U.S. National Institutes of Health.
2 Investigation of beta(2)-adrenoceptor subtype selectivity and organ specificity for bedoradrine (KUR-1246), a novel tocolytic beta-adrenergic receptor stimulant. J Obstet Gynaecol Res. 2009 Jun;35(3):405-13.