Details of the Drug

General Information of Drug (ID: DMAMOJE)

Drug Name
3-[5-(4-Hydroxyphenyl)-2-thienyl]-5-methylphenol
Synonyms CHEMBL583519; 3-[5-(4-Hydroxyphenyl)-2-thienyl]-5-methylphenol; SCHEMBL1180575
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
Logarithm of the Partition Coefficient (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-(4-hydroxyphenyl)thiophen-2-yl]-5-methylphenol
Canonical SMILES
CC1=CC(=CC(=C1)O)C2=CC=C(S2)C3=CC=C(C=C3)O
InChI
InChI=1S/C17H14O2S/c1-11-8-13(10-15(19)9-11)17-7-6-16(20-17)12-2-4-14(18)5-3-12/h2-10,18-19H,1H3
InChIKey
NWLAWEHHCISQCM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
25192619
ChEBI ID
CHEMBL583519
TTD ID
D09GQE
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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.