Details of the Drug

General Information of Drug (ID: DMKPNSH)

Drug Name
4-Naphthalen-2-yl-phenol
Synonyms
4-(naphthalen-2-yl)phenol; 6336-82-9; 4-Naphthalen-2-yl-phenol; 4-(2-Naphthyl)phenol; 4-naphthalen-2-ylphenol; CHEMBL194772; NSC-39892; 2-(4-HYDROXYPHENYL)NAPHTHALENE; NSC39892; AC1L5XK9; AC1Q7B9I; SCHEMBL234529; KS-00000ORV; CTK5B8841; DTXSID70284931; NIRHUNSXEDESLN-UHFFFAOYSA-N; MolPort-015-145-553; ZINC1671629; MFCD18312886; KM0737; BDBM50168385; ANW-73541; AKOS016007751; IMED1575423883; KB-40006; AK-50357; AJ-29221; TC-162286; AX8212912; 4CH-024303
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) 220.26
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C16H12O
IUPAC Name
4-naphthalen-2-ylphenol
Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H12O/c17-16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,17H
InChIKey
NIRHUNSXEDESLN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
236868
ChEBI ID
CHEMBL194772
CAS Number
6336-82-9
TTD ID
D0L3AX
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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 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.