Details of the Drug

General Information of Drug (ID: DMEB93D)

Drug Name
AGN193836
Synonyms AGN-193836; AGN 193836
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) 482.3
Logarithm of the Partition Coefficient (xlogp) 5.9
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C22H22BrF2NO4
IUPAC Name
4-[(4-bromo-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2,6-difluorobenzoic acid
Canonical SMILES
CC1(CCC(C2=C(C(=C(C=C21)NC(=O)C3=CC(=C(C(=C3)F)C(=O)O)F)O)Br)(C)C)C
InChI
InChI=1S/C22H22BrF2NO4/c1-21(2)5-6-22(3,4)16-11(21)9-14(18(27)17(16)23)26-19(28)10-7-12(24)15(20(29)30)13(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
InChIKey
FADQHUSDAKOWFT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
23001780
TTD ID
D02OAI

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 Agonist [2]
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: 2649).
2 Synthesis and biological activity of retinoic acid receptor-alpha specific amides. Bioorg Med Chem Lett. 2002 Nov 4;12(21):3145-8.