Details of the Drug

General Information of Drug (ID: DMR3T2D)

Drug Name
4-(3-(4-hydroxyphenyl)-1H-indol-2-yl)phenol
Synonyms
Phenol, 4,4'-indole-2,3-diyldi-; BRN 1541731; 4,4'-Indole-2,3-diyldiphenol; CHEMBL200232; 5890-93-7; 4-(3-(4-hydroxyphenyl)-1H-indol-2-yl)phenol; SCHEMBL7037980; AC1L46D4; DTXSID90207642; ZINC3638330; BDBM50175412; LS-104733; 4,4'-[1H-Indole-2,3-diyl]bis(phenol)
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) 301.3
Logarithm of the Partition Coefficient (xlogp) 4.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C20H15NO2
IUPAC Name
4-[2-(4-hydroxyphenyl)-1H-indol-3-yl]phenol
Canonical SMILES
C1=CC=C2C(=C1)C(=C(N2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)O
InChI
InChI=1S/C20H15NO2/c22-15-9-5-13(6-10-15)19-17-3-1-2-4-18(17)21-20(19)14-7-11-16(23)12-8-14/h1-12,21-23H
InChIKey
MGOARPQWMKCCSF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
201385
ChEBI ID
CHEMBL200232
CAS Number
5890-93-7
TTD ID
D0U7KV
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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 [1]
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Estrogen receptor beta selective ligands: discovery and SAR of novel heterocyclic ligands. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5562-6.