Details of the Drug

General Information of Drug (ID: DM6V13W)

Drug Name
PMID27336223-Compound-9
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
4-[7-(1-adamantyl)-6-hydroxynaphthalen-2-yl]benzoic acid
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=CC(=CC5=C4)C6=CC=C(C=C6)C(=O)O)O
InChI
InChI=1S/C27H26O3/c28-25-12-22-6-5-21(19-1-3-20(4-2-19)26(29)30)10-23(22)11-24(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
VCQGNUWOMLYNNG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9952709
CAS Number
107430-66-0
TTD ID
D0ZQ0X

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.