Details of the Drug

General Information of Drug (ID: DMK3TXY)

Drug Name
L-742791
Synonyms
CHEMBL276257; SCHEMBL289708; L-742791; GTPL3467; compound 3 [PMID:9873496]; BDBM50070152; L742791; L 742791; L-742,791; N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]-4-iodobenzenesulfonamide
Indication
Disease Entry ICD 11 Status REF
Obesity 5B81 Preclinical [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 568.4
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C23H25IN2O5S
IUPAC Name
N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]-4-iodobenzenesulfonamide
Canonical SMILES
C1=CC(=CC=C1CCNC[C@@H](COC2=CC=C(C=C2)O)O)NS(=O)(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C23H25IN2O5S/c24-18-3-11-23(12-4-18)32(29,30)26-19-5-1-17(2-6-19)13-14-25-15-21(28)16-31-22-9-7-20(27)8-10-22/h1-12,21,25-28H,13-16H2/t21-/m0/s1
InChIKey
ZNTDIRUBXSTBGJ-NRFANRHFSA-N
Cross-matching ID
PubChem CID
16118894
ChEBI ID
CHEMBL276257
TTD ID
D0MT5C
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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]
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Molecular Expression Atlas of This Drug

The Studied Disease Obesity
ICD Disease Classification 5B81
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: 3467).
2 Emerging drugs for obesity: linking novel biological mechanisms to pharmaceutical pipelines. Expert Opin Emerg Drugs. 2005 Aug;10(3):643-60.