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
TTD ID: D0MT5C

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)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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)

MEA Detail

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.