Details of the Drug

General Information of Drug (ID: DMW9AN1)

Drug Name
GSK-9578
Synonyms
KYQNYMXQHLMADB-UHFFFAOYSA-N; GW 9578; GW9578; 247923-29-1; GW-9578; UNII-H32ABL87X4; H32ABL87X4; CHEMBL278590; SCHEMBL68327; GTPL2673; BDBM28799; CTK8E7867; GSK9578; DTXSID10179493; MolPort-009-019-367; ZINC14115100; Propanoic acid, 2-((4-(2-((((2,4-difluorophenyl)amino)carbonyl)heptylamino)ethyl)phenyl)thio)-2-methyl-; RT-013144; J-015674; 289722-11-8; 2-{[4-(2-{[(2,4-difluorophenyl)carbamoyl](heptyl)amino}ethyl)phenyl]sulfanyl}-2-methylpropanoic acid; 2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 492.6
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C26H34F2N2O3S
IUPAC Name
2-[4-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenyl]sulfanyl-2-methylpropanoic acid
Canonical SMILES
CCCCCCCN(CCC1=CC=C(C=C1)SC(C)(C)C(=O)O)C(=O)NC2=C(C=C(C=C2)F)F
InChI
InChI=1S/C26H34F2N2O3S/c1-4-5-6-7-8-16-30(25(33)29-23-14-11-20(27)18-22(23)28)17-15-19-9-12-21(13-10-19)34-26(2,3)24(31)32/h9-14,18H,4-8,15-17H2,1-3H3,(H,29,33)(H,31,32)
InChIKey
KYQNYMXQHLMADB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9870304
ChEBI ID
CHEMBL278590
CAS Number
247923-29-1
TTD ID
D05CLM
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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]
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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) 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: 2673).
2 Peroxisome proliferator-activated receptor alpha activators improve insulin sensitivity and reduce adiposity. J Biol Chem. 2000 Jun 2;275(22):16638-42.