Details of the Drug

General Information of Drug (ID: DMBI6U9)

Drug Name
2-Naphthalen-1-yl-benzooxazol-6-ol
Synonyms CHEMBL188527; 2-Naphthalen-1-yl-benzooxazol-6-ol; 2-(naphthalen-1-yl)benzo[d]oxazol-6-ol; SCHEMBL6311736; LYJKLNQQSXCGDI-UHFFFAOYSA-N; BDBM50154077; ZINC12353755
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) 261.269
Logarithm of the Partition Coefficient (xlogp) 4.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H11NO2
IUPAC Name
2-naphthalen-1-yl-1,3-benzoxazol-6-ol
Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2C3=NC4=C(O3)C=C(C=C4)O
InChI
InChI=1S/C17H11NO2/c19-12-8-9-15-16(10-12)20-17(18-15)14-7-3-5-11-4-1-2-6-13(11)14/h1-10,19H
InChIKey
LYJKLNQQSXCGDI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10244394
ChEBI ID
CHEMBL188527
TTD ID
D0H1CO
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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 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.