Details of the Drug

General Information of Drug (ID: DM4YP3Q)

Drug Name
6-(3-Chloro-4-hydroxy-phenyl)-naphthalen-2-ol
Synonyms CHEMBL365999; 6-(3-Chloro-4-hydroxy-phenyl)-naphthalen-2-ol; SCHEMBL4012132; UVRXGDFVCKYIGU-UHFFFAOYSA-N; BDBM50168370; ZINC13645074
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) 270.71
Logarithm of the Partition Coefficient (xlogp) 4.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H11ClO2
IUPAC Name
6-(3-chloro-4-hydroxyphenyl)naphthalen-2-ol
Canonical SMILES
C1=CC2=C(C=CC(=C2)O)C=C1C3=CC(=C(C=C3)O)Cl
InChI
InChI=1S/C16H11ClO2/c17-15-9-13(4-6-16(15)19)10-1-2-12-8-14(18)5-3-11(12)7-10/h1-9,18-19H
InChIKey
UVRXGDFVCKYIGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10286087
CAS Number
550997-74-5
TTD ID
D0K6TE

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.