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]
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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
TTD ID: D0H1CO

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.