Details of the Drug

General Information of Drug (ID: DMLVTXM)

Drug Name
LK 204-545
Synonyms LK-204545
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): 1 Molecular Weight (mw) 484.5
Logarithm of the Partition Coefficient (xlogp) 1.5
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C25H32N4O6
IUPAC Name
1-[2-[[3-[2-cyano-4-[2-(cyclopropylmethoxy)ethoxy]phenoxy]-2-hydroxypropyl]amino]ethyl]-3-(4-hydroxyphenyl)urea
Canonical SMILES
C1CC1COCCOC2=CC(=C(C=C2)OCC(CNCCNC(=O)NC3=CC=C(C=C3)O)O)C#N
InChI
InChI=1S/C25H32N4O6/c26-14-19-13-23(34-12-11-33-16-18-1-2-18)7-8-24(19)35-17-22(31)15-27-9-10-28-25(32)29-20-3-5-21(30)6-4-20/h3-8,13,18,22,27,30-31H,1-2,9-12,15-17H2,(H2,28,29,32)
InChIKey
VAWYRUMIUGPAEX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5311116
TTD ID
D02DKX

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: 544).
2 LK 204-545, a highly selective beta1-adrenoceptor antagonist at human beta-adrenoceptors. Eur J Pharmacol. 1999 Feb 19;367(2-3):431-5.