Details of the Drug

General Information of Drug (ID: DMSJLWP)

Drug Name
Ro 41-5253
Synonyms Ro-415253; Ro415253; LG629
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) 484.6
Logarithm of the Partition Coefficient (xlogp) 7.7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H36O5S
IUPAC Name
4-[(E)-2-(7-heptoxy-4,4-dimethyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl)prop-1-enyl]benzoic acid
Canonical SMILES
CCCCCCCOC1=CC2=C(C=C1/C(=C/C3=CC=C(C=C3)C(=O)O)/C)C(CCS2(=O)=O)(C)C
InChI
InChI=1S/C28H36O5S/c1-5-6-7-8-9-15-33-25-19-26-24(28(3,4)14-16-34(26,31)32)18-23(25)20(2)17-21-10-12-22(13-11-21)27(29)30/h10-13,17-19H,5-9,14-16H2,1-4H3,(H,29,30)/b20-17+
InChIKey
JEIWQRITHXYGIF-LVZFUZTISA-N
Cross-matching ID
PubChem CID
5312120
ChEBI ID
CHEBI:90706
CAS Number
144092-31-9
TTD ID
D0JQ1D

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor alpha (RARA) TTW38KT RARA_HUMAN Antagonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Beta,beta-carotene 15,15'-dioxygenase (BCO1) OTZKQTCL BCDO1_HUMAN Gene/Protein Processing [3]
Hepatic sodium/bile acid cotransporter (SLC10A1) OTUJVMCL NTCP_HUMAN Gene/Protein Processing [4]
Peroxisome proliferator-activated receptor delta (PPARD) OTI4WTOP PPARD_HUMAN Protein Interaction/Cellular Processes [5]
Retinoic acid receptor alpha (RARA) OT192V9V RARA_HUMAN Drug Response [4]
Signal transducer and activator of transcription 1-alpha/beta (STAT1) OTLMBUZ6 STAT1_HUMAN Gene/Protein Processing [6]
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
Retinoic acid receptor alpha (RARA) DTT RARA 4.46E-01 -0.04 -0.13
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: 2642).
2 A retinoic acid receptor alpha antagonist selectively counteracts retinoic acid effects. Proc Natl Acad Sci U S A. 1992 Aug 1;89(15):7129-33.
3 Beta-Carotene conversion into vitamin A in human retinal pigment epithelial cells. Invest Ophthalmol Vis Sci. 2005 Oct;46(10):3562-9.
4 Dysregulation of retinoic acid receptor diminishes hepatocyte permissiveness to hepatitis B virus infection through modulation of sodium taurocholate cotransporting polypeptide (NTCP) expression. J Biol Chem. 2015 Feb 27;290(9):5673-84. doi: 10.1074/jbc.M114.602540. Epub 2014 Dec 30.
5 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.
6 Synergistic induction of the MUC4 mucin gene by interferon-gamma and retinoic acid in human pancreatic tumour cells involves a reprogramming of signalling pathways. Oncogene. 2005 Sep 8;24(40):6143-54. doi: 10.1038/sj.onc.1208756.