Details of the Drug

General Information of Drug (ID: DMF0QMD)

Drug Name
SM 11044
Synonyms
SM 11044; 142784-65-4; SM-11044; DTXSID90162181; AC1L3144; 3-(3,4-Dihydroxyphenyl)-N-(3-(4-fluorophenyl)propyl)serine pyrrolidine amide hydrobromide; Pyrrolidine, 1-(3-(3,4-dihydroxyphenyl)-2-((3-(4-fluorophenyl)propyl)amino)-3-hydroxy-1-oxopropyl)-, monohydrobromide, (R-(R*,S*))-; (2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one hydrobromide
Indication
Disease Entry ICD 11 Status REF
Asthma CA23 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 483.4
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 8
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C22H28BrFN2O4
IUPAC Name
(2S,3R)-3-(3,4-dihydroxyphenyl)-2-[3-(4-fluorophenyl)propylamino]-3-hydroxy-1-pyrrolidin-1-ylpropan-1-one;hydrobromide
Canonical SMILES
C1CCN(C1)C(=O)[C@H]([C@@H](C2=CC(=C(C=C2)O)O)O)NCCCC3=CC=C(C=C3)F.Br
InChI
InChI=1S/C22H27FN2O4.BrH/c23-17-8-5-15(6-9-17)4-3-11-24-20(22(29)25-12-1-2-13-25)21(28)16-7-10-18(26)19(27)14-16;/h5-10,14,20-21,24,26-28H,1-4,11-13H2;1H/t20-,21+;/m0./s1
InChIKey
VGHBGPUSJITFJL-JUDYQFGCSA-N
Cross-matching ID
PubChem CID
132507
CAS Number
142784-65-4
TTD ID
D0V4FK

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 Asthma
ICD Disease Classification CA23
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 The iodocyanopindolol and SM-11044 binding protein belongs to the TM9SF multispanning membrane protein superfamily. Gene. 2001 Aug 8;273(2):227-37.
2 Effects of several putative beta 3-adrenoceptor agonists on lipolysis in human omental adipocytes. Int J Obes Relat Metab Disord. 1996 May;20(5):428-34.