Details of the Drug

General Information of Drug (ID: DM40SNY)

Drug Name
3,3'-(3-Methylthiene-2,5-diyl]diphenol
Synonyms CHEMBL572171; BDBM50299646
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) 282.4
Topological Polar Surface Area (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H14O2S
IUPAC Name
3-[5-(3-hydroxyphenyl)-4-methylthiophen-2-yl]phenol
Canonical SMILES
CC1=C(SC(=C1)C2=CC(=CC=C2)O)C3=CC(=CC=C3)O
InChI
InChI=1S/C17H14O2S/c1-11-8-16(12-4-2-6-14(18)9-12)20-17(11)13-5-3-7-15(19)10-13/h2-10,18-19H,1H3
InChIKey
LRHCSXOEZSEMIF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44543261
TTD ID
D0P6JE

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.