Details of the Drug

General Information of Drug (ID: DMSVLXQ)

Drug Name
T-0509
Synonyms RP333
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): 0 Molecular Weight (mw) 333.4
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C18H23NO5
IUPAC Name
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxyethyl]benzene-1,2-diol
Canonical SMILES
COC1=C(C=C(C=C1)CCNCC(C2=CC(=C(C=C2)O)O)O)OC
InChI
InChI=1S/C18H23NO5/c1-23-17-6-3-12(9-18(17)24-2)7-8-19-11-16(22)13-4-5-14(20)15(21)10-13/h3-6,9-10,16,19-22H,7-8,11H2,1-2H3
InChIKey
DIPGFXJERHNAQQ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
173382
CAS Number
75241-20-2
TTD ID
D01OIV

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 Agonist [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: 533).
2 Molecular characterization of pharmacological properties of T-0509 for beta-adrenoceptors. Eur J Pharmacol. 1996 Nov 21;315(3):363-7.