General Information of Drug (ID: DMH7A32)

Drug Name
3,3',3''-Thiene-2,3,5-triyltriphenol
Synonyms CHEMBL576682; BDBM50299657
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): 1 Molecular Weight (mw) 360.4
Logarithm of the Partition Coefficient (xlogp) 5.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C22H16O3S
IUPAC Name
3-[4,5-bis(3-hydroxyphenyl)thiophen-2-yl]phenol
Canonical SMILES
C1=CC(=CC(=C1)O)C2=CC(=C(S2)C3=CC(=CC=C3)O)C4=CC(=CC=C4)O
InChI
InChI=1S/C22H16O3S/c23-17-7-1-4-14(10-17)20-13-21(15-5-2-8-18(24)11-15)26-22(20)16-6-3-9-19(25)12-16/h1-13,23-25H
InChIKey
ZBWIOPSLXQDYEV-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44542800
TTD ID
D0Z1MJ

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.