Details of the Drug

General Information of Drug (ID: DMEAIQC)

Drug Name

GW2433

Synonyms

GW 2433; GW-2433

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

581.9

Logarithm of the Partition Coefficient (xlogp)

7.5

Rotatable Bond Count (rotbonds)

11

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C28H28Cl3FN2O4
IUPAC Name: 2-[4-[3-[2-(2-chloro-6-fluorophenyl)ethyl-[(2,3-dichlorophenyl)carbamoyl]amino]propyl]phenoxy]-2-methylpropanoic acid
Canonical SMILES: CC(C)(C(=O)O)OC1=CC=C(C=C1)CCCN(CCC2=C(C=CC=C2Cl)F)C(=O)NC3=C(C(=CC=C3)Cl)Cl
InChI: InChI=1S/C28H28Cl3FN2O4/c1-28(2,26(35)36)38-19-13-11-18(12-14-19)6-5-16-34(17-15-20-21(29)7-3-9-23(20)32)27(37)33-24-10-4-8-22(30)25(24)31/h3-4,7-14H,5-6,15-17H2,1-2H3,(H,33,37)(H,35,36)
InChIKey: YMWJDWJXIXITMD-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Peroxisome proliferator-activated receptor delta (PPARD)	TT2JWF6	PPARD_HUMAN	Agonist	[2]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Peroxisome proliferator-activated receptor delta (PPARD)	OTI4WTOP	PPARD_HUMAN	Protein Interaction/Cellular Processes	[3]

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Molecular Interaction Atlas (MIA)

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)

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: 2716).
2	Identification of peroxisome proliferator-activated receptor ligands from a biased chemical library. Chem Biol. 1997 Dec;4(12):909-18.
3	A widely used retinoic acid receptor antagonist induces peroxisome proliferator-activated receptor-gamma activity. Mol Pharmacol. 2007 May;71(5):1251-7. doi: 10.1124/mol.106.033662. Epub 2007 Feb 8.