Details of the Drug

General Information of Drug (ID: DMJT6D3)

Drug Name

[3H]GW2331

Synonyms

[3H]GW2331; GTPL2706; 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic 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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

492.6

Logarithm of the Partition Coefficient (xlogp)

6.8

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C27H36F2N2O4
IUPAC Name: 2-[4-[2-[(2,4-difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
Canonical SMILES: [3H]C1=CC(=CC(=C1NC(=O)N(CCCCCCC)CCC2=CC=C(C=C2)OC(C)(CC)C(=O)O)F)F
InChI: InChI=1S/C27H36F2N2O4/c1-4-6-7-8-9-17-31(26(34)30-24-15-12-21(28)19-23(24)29)18-16-20-10-13-22(14-11-20)35-27(3,5-2)25(32)33/h10-15,19H,4-9,16-18H2,1-3H3,(H,30,34)(H,32,33)/i15T
InChIKey: VGSJXSLGVQINOL-BBSCNJGJSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PPAR-gamma messenger RNA (PPARG mRNA)	TTT2SVW	PPARG_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction 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: 2706).
2	Fatty acids and eicosanoids regulate gene expression through direct interactions with peroxisome proliferator-activated receptors alpha and gamma. Proc Natl Acad Sci U S A. 1997 Apr 29;94(9):4318-23.