Details of the Drug

General Information of Drug (ID: DMN6S3F)

Drug Name
2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL
Synonyms
2-(4-Hydroxy-phenyl)benzofuran-5-OL; 2-(4-Hydroxy-phenyl)-benzofuran-5-ol; 2-(4-hydroxyphenyl)-1-benzofuran-5-ol; CHEMBL367588; 52814-86-5; 2-(4-Hydroxyphenyl)benzofuran-5-ol; AC1LCVQT; 1u9e; SCHEMBL3922677; CTK1G1983; DTXSID60349669; SNNNDCMXZYWCCI-UHFFFAOYSA-N; ZINC3816519; BDBM50152627; SBB096959; AKOS030555876; DB07032; 2-(4-hydroxyphenyl)benzo[b]furan-5-ol; 5-Benzofuranol,
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) 226.23
Logarithm of the Partition Coefficient (xlogp) 3.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C14H10O3
IUPAC Name
2-(4-hydroxyphenyl)-1-benzofuran-5-ol
Canonical SMILES
C1=CC(=CC=C1C2=CC3=C(O2)C=CC(=C3)O)O
InChI
InChI=1S/C14H10O3/c15-11-3-1-9(2-4-11)14-8-10-7-12(16)5-6-13(10)17-14/h1-8,15-16H
InChIKey
SNNNDCMXZYWCCI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
656936
ChEBI ID
CHEMBL367588
CAS Number
52814-86-5
DrugBank ID
DB07032
TTD ID
D01WCA
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Inhibitor [2]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
2 Design and synthesis of aryl diphenolic azoles as potent and selective estrogen receptor-beta ligands. J Med Chem. 2004 Oct 7;47(21):5021-40.