Details of the Drug

General Information of Drug (ID: DMAD2OZ)

Drug Name
Palovarotene
Synonyms R-667; RG-667; Retinoid receptor agonist, Roche; Ro-3300074; Ro-330074
Indication
Disease Entry ICD 11 Status REF
Fibrodysplasia ossificans progressiva FB31.1 Approved [1]
Emphysema CA21 Phase 2 [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 414.5
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H30N2O2
IUPAC Name
4-[(E)-2-[5,5,8,8-tetramethyl-3-(pyrazol-1-ylmethyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
Canonical SMILES
CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C
InChI
InChI=1S/C27H30N2O2/c1-26(2)12-13-27(3,4)24-17-22(18-29-15-5-14-28-29)21(16-23(24)26)11-8-19-6-9-20(10-7-19)25(30)31/h5-11,14-17H,12-13,18H2,1-4H3,(H,30,31)/b11-8+
InChIKey
YTFHCXIPDIHOIA-DHZHZOJOSA-N
Cross-matching ID
PubChem CID
10295295
CAS Number
410528-02-8
DrugBank ID
DB12320
TTD ID
D0H8OH
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug
Repurposed Drugs (RPD) Click to Jump to the Detailed RPD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Retinoic acid receptor gamma (RARG) TT1Q3IE RARG_HUMAN Agonist [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Fibrodysplasia ossificans progressiva
ICD Disease Classification FB31.1
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Retinoic acid receptor gamma (RARG) DTT RARG 5.43E-04 -0.14 -0.37
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 FDA Approved Drug Products from FDA Official Website. 2023. Application Number: 215559
2 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: 8276).
3 Randomised controlled trial for emphysema with a selective agonist of the gamma-type retinoic acid receptor. Eur Respir J. 2012 Aug;40(2):306-12.