Details of the Drug

General Information of Drug (ID: DMKBSGN)

Drug Name

L-165461

Synonyms

L-165461; CHEMBL279053; SCHEMBL6753428; GTPL2690; BDBM50126016; AKOS027321335; L165461; L 165461; 3-Chloro-4-[3-(3-ethyl-7-propyl-1,2-benzisoxazole-6-yloxy)propylthio]benzeneacetic acid; 2-(3-chloro-4-(3-(3-ethyl-7-propylbenzo[d]isoxazol-6-yloxy)propylthio)phenyl)acetic acid; {3-Chloro-4-[3-(3-ethyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propylsulfanyl]-phenyl}-acetic acid; 2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid

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): 2

Molecular Weight (mw)

448

Logarithm of the Partition Coefficient (xlogp)

6.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C23H26ClNO4S
IUPAC Name: 2-[3-chloro-4-[3-[(3-ethyl-7-propyl-1,2-benzoxazol-6-yl)oxy]propylsulfanyl]phenyl]acetic acid
Canonical SMILES: CCCC1=C(C=CC2=C1ON=C2CC)OCCCSC3=C(C=C(C=C3)CC(=O)O)Cl
InChI: InChI=1S/C23H26ClNO4S/c1-3-6-17-20(9-8-16-19(4-2)25-29-23(16)17)28-11-5-12-30-21-10-7-15(13-18(21)24)14-22(26)27/h7-10,13H,3-6,11-12,14H2,1-2H3,(H,26,27)
InChIKey: LBEYMGDIPDOUKK-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 9889841
TTD ID: D0F0MP

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	[2]
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Inhibitor	[2]
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_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

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Peroxisome proliferator-activated receptor delta (PPARD)	DTT	PPARD	3.78E-01	9.87E-03	0.06

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: 2690).
2	Phenylacetic acid derivatives as hPPAR agonists. Bioorg Med Chem Lett. 2003 Apr 7;13(7):1277-80.