Details of the Drug

General Information of Drug (ID: DM3I0GS)

Drug Name

DG051

Synonyms

929916-05-2; DG-051; (S)-4-(2-((4-(4-chlorophenoxy)phenoxy)methyl)pyrrolidin-1-yl)butanoic acid; CHEMBL565789; 4-[(2s)-2-{[4-(4-Chlorophenoxy)phenoxy]methyl}pyrrolidin-1-Yl]butanoate; compound 20 [PMID: 19950900]; SCHEMBL989668; GTPL6548; PVCTYSQBVIGZRU-KRWDZBQOSA-N; BDBM50303649; ZINC34884331; AKOS030525381; 4-[(2S)-2-[4-(4-chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl]butanoic acid; 4-{(S)-2-[4-(4-Chlorophenoxy)phenoxymethyl]pyrrolidin-1-yl}-butyric Acid

Indication

Disease Entry	ICD 11	Status	REF
Myocardial infarction	BA41-BA43	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

426.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

9

Hydrogen Bond Donor Count

2

Hydrogen Bond Acceptor Count

5

Chemical Identifiers

Formula: C21H25Cl2NO4
IUPAC Name: 4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
Canonical SMILES: C1C[C@H](N(C1)CCCC(=O)O)COC2=CC=C(C=C2)OC3=CC=C(C=C3)Cl.Cl
InChI: InChI=1S/C21H24ClNO4.ClH/c22-16-5-7-19(8-6-16)27-20-11-9-18(10-12-20)26-15-17-3-1-13-23(17)14-2-4-21(24)25;/h5-12,17H,1-4,13-15H2,(H,24,25);1H/t17-;/m0./s1
InChIKey: UCPVOTSNNAVKNE-LMOVPXPDSA-N

Cross-matching ID

PubChem CID: 44818987
CAS Number: 929915-58-2
DrugBank ID: DB05177
TTD ID: D06XEL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Leukotriene A-4 hydrolase (LTA4H)	TTXZEAJ	LKHA4_HUMAN	Inhibitor	[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

Myocardial infarction

ICD Disease Classification

BA41-BA43

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Leukotriene A-4 hydrolase (LTA4H)	DTT	LTA4H	1.31E-48	-1.22	-2.21

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: 6548).
2	BAY x 1005 attenuates atherosclerosis in apoE/LDLR - double knockout mice. J Physiol Pharmacol. 2007 Sep;58(3):583-8.