Details of the Drug

General Information of Drug (ID: DMYAPG5)

Drug Name

BMS-687453

Synonyms

BMS-687453; 1000998-59-3; UNII-39TL5L7XDX; BMS 687453; 39TL5L7XDX; 2-{[(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)methyl](methoxycarbonyl)amino}acetic acid; SCHEMBL2742714; CHEMBL1089501; BDBM28800; EX-A592; BCP14808; ZINC44460341; AKOS030526188; CS-5523; DA-48472; HY-10678; FT-0749275; J-690001; 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid; 7HA; N-(3-{[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy}benzyl)-N-(methoxycarbonyl)glycine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

444.9

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C22H21ClN2O6
IUPAC Name: 2-[[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]methyl-methoxycarbonylamino]acetic acid
Canonical SMILES: CC1=C(N=C(O1)C2=CC=C(C=C2)Cl)COC3=CC=CC(=C3)CN(CC(=O)O)C(=O)OC
InChI: InChI=1S/C22H21ClN2O6/c1-14-19(24-21(31-14)16-6-8-17(23)9-7-16)13-30-18-5-3-4-15(10-18)11-25(12-20(26)27)22(28)29-2/h3-10H,11-13H2,1-2H3,(H,26,27)
InChIKey: UJIBXDMNCMEJAY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 16725047
CAS Number: 1000998-59-3
TTD ID: D08UWZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor alpha (PPARA)	TTJ584C	PPARA_HUMAN	Inhibitor	[1]

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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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor alpha (PPARA)	DTT	PPARA	1.74E-01	-0.17	-0.3

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Discovery of an oxybenzylglycine based peroxisome proliferator activated receptor alpha selective agonist 2-((3-((2-(4-chlorophenyl)-5-methyloxazol... J Med Chem. 2010 Apr 8;53(7):2854-64.