Details of the Drug

General Information of Drug (ID: DMKJBRZ)

Drug Name
1,8-Dichloro-6-(4-hydroxy-phenyl)-naphthalen-2-ol
Synonyms CHEMBL192876; 1,8-Dichloro-6-(4-hydroxy-phenyl)-naphthalen-2-ol; SCHEMBL4456831; YTFVBUBYMJJWQZ-UHFFFAOYSA-N; ZINC13645103; BDBM50168322
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) 305.2
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H10Cl2O2
IUPAC Name
1,8-dichloro-6-(4-hydroxyphenyl)naphthalen-2-ol
Canonical SMILES
C1=CC(=CC=C1C2=CC(=C3C(=C2)C=CC(=C3Cl)O)Cl)O
InChI
InChI=1S/C16H10Cl2O2/c17-13-8-11(9-1-4-12(19)5-2-9)7-10-3-6-14(20)16(18)15(10)13/h1-8,19-20H
InChIKey
YTFVBUBYMJJWQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10149584
TTD ID
D05FUY

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 ERbeta ligands. 3. Exploiting two binding orientations of the 2-phenylnaphthalene scaffold to achieve ERbeta selectivity. J Med Chem. 2005 Jun 16;48(12):3953-79.