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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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)

MEA Detail

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.