Details of the Drug

General Information of Drug (ID: DMEK4FY)

Drug Name
LG100754
Synonyms LG 100754; LG754
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 396.6
Logarithm of the Partition Coefficient (xlogp) 8.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H36O3
IUPAC Name
(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
Canonical SMILES
CCCOC1=CC2=C(C=C1/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C)C(CCC2(C)C)(C)C
InChI
InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChIKey
HNODNXQAYXJFMQ-LQUSFLDPSA-N
Cross-matching ID
PubChem CID
6442223
ChEBI ID
CHEMBL109581
CAS Number
180713-37-5
TTD ID
D0Q9FZ
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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]
Retinoic acid receptor RXR-alpha (RXRA) TT6PEUO RXRA_HUMAN Antagonist [3]
Retinoic acid receptor RXR-beta (RXRB) TTKLV96 RXRB_HUMAN Antagonist [4]
Retinoic acid receptor RXR-gamma (RXRG) TTH029C RXRG_HUMAN Antagonist [4]
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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
Retinoic acid receptor RXR-gamma (RXRG) DTT RXRG 4.44E-02 -0.25 -0.41
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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: 2814).
2 The antidiabetic agent LG100754 sensitizes cells to low concentrations of peroxisome proliferator-activated receptor gamma ligands. J Biol Chem. 2002 Apr 12;277(15):12503-6.
3 The rexinoid LG100754 is a novel RXR:PPARgamma agonist and decreases glucose levels in vivo. Mol Endocrinol. 2001 Aug;15(8):1360-9.
4 Activation of specific RXR heterodimers by an antagonist of RXR homodimers. Nature. 1996 Oct 3;383(6599):450-3.