Details of the Drug

General Information of Drug (ID: DM2IZA3)

Drug Name
4-Methyl-1,1':4',1''-terphenyl-3,4''-diol
Synonyms CHEMBL568945; BDBM50299638
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 276.3
Topological Polar Surface Area (xlogp) 4.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C19H16O2
IUPAC Name
4-[4-(3-hydroxyphenyl)phenyl]-2-methylphenol
Canonical SMILES
CC1=C(C=CC(=C1)C2=CC=C(C=C2)C3=CC(=CC=C3)O)O
InChI
InChI=1S/C19H16O2/c1-13-11-17(9-10-19(13)21)15-7-5-14(6-8-15)16-3-2-4-18(20)12-16/h2-12,20-21H,1H3
InChIKey
NXOBKCKXSAATAY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44543257
TTD ID
D0J8LU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1) TTIWB6L DHB1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.
2 Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. J Med Chem. 2008 Jul 24;51(14):4188-99.
3 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4 Substituted 6-phenyl-2-naphthols. Potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1): design,... J Med Chem. 2008 Aug 14;51(15):4685-98.
5 Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.