Details of the Drug

General Information of Drug (ID: DM1E5C4)

Drug Name
D 2343
Synonyms D-2343; AC1OCEM5; SCHEMBL11327703; 4-[1-hydroxy-2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]phenol hydrochloride
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 329.4
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H27NO3
IUPAC Name
4-[1-hydroxy-2-[[4-(2-methoxyphenyl)-2-methylbutan-2-yl]amino]ethyl]phenol
Canonical SMILES
CC(C)(CCC1=CC=CC=C1OC)NCC(C2=CC=C(C=C2)O)O
InChI
InChI=1S/C20H27NO3/c1-20(2,13-12-16-6-4-5-7-19(16)24-3)21-14-18(23)15-8-10-17(22)11-9-15/h4-11,18,21-23H,12-14H2,1-3H3
InChIKey
QQNHGKXYJUREIZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
166295
CAS Number
72734-63-5
TTD ID
D08JOS

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
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 A new beta 2-adrenoceptor agonist--D 2343--with long duration. Inhalation comparison with terbutaline in asthmatics. Allergy. 1984 Aug;39(6):485-9.