Details of the Drug

General Information of Drug (ID: DMEGU5J)

Drug Name
L748328
Synonyms L-748328; L-748,328
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 505.6
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C23H27N3O6S2
IUPAC Name
3-[(2S)-3-[2-[4-(benzenesulfonamido)phenyl]ethylamino]-2-hydroxypropoxy]benzenesulfonamide
Canonical SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CCNC[C@@H](COC3=CC(=CC=C3)S(=O)(=O)N)O
InChI
InChI=1S/C23H27N3O6S2/c24-33(28,29)23-8-4-5-21(15-23)32-17-20(27)16-25-14-13-18-9-11-19(12-10-18)26-34(30,31)22-6-2-1-3-7-22/h1-12,15,20,25-27H,13-14,16-17H2,(H2,24,28,29)/t20-/m0/s1
InChIKey
CVPJSQZQNBKALR-FQEVSTJZSA-N
Cross-matching ID
PubChem CID
10323892
TTD ID
D0U5HS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adrenergic receptor beta-3 (ADRB3) TTMXGCW ADRB3_HUMAN Antagonist [2]
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-3 (ADRB3) DTT ADRB3 7.81E-01 0.02 0.16
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3463).
2 Potent and selective human beta(3)-adrenergic receptor antagonists. J Pharmacol Exp Ther. 1999 Aug;290(2):649-55.