Details of the Drug

General Information of Drug (ID: DMT4P7K)

Drug Name
PMID27336223-Compound-12
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 398.5
Logarithm of the Partition Coefficient (xlogp) 7.4
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C27H26O3
IUPAC Name
6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylic acid
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=CC6=C(C=C5)C=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-6-5-22(20-1-2-21-11-23(26(29)30)4-3-19(21)10-20)12-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)
InChIKey
LDGIHZJOIQSHPB-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135411
ChEBI ID
CHEBI:88334
CAS Number
125316-60-1
TTD ID
D09YFJ

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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Retinoic acid receptor gamma (RARG) DTT RARG 1.81E-01 0.07 0.2
Retinoic acid receptor gamma (RARG) DTT RARG 1.45E-03 -0.13 -0.39
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Therapeutic use of selective synthetic ligands for retinoic acid receptors: a patent review.Expert Opin Ther Pat. 2016 Aug;26(8):957-71.