Details of the Drug

General Information of Drug (ID: DM3GQN2)

Drug Name
2-(6-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol
Synonyms
CHEMBL189077; 2-(6-Hydroxy-naphthalen-1-yl)-benzooxazol-6-ol; 2-(6-hydroxynaphthalen-1-yl)benzo[d]oxazol-6-ol; SCHEMBL3926798; ZRGCERZQAHMXNC-UHFFFAOYSA-N; BDBM50154135; 595566-69-1; 6-Benzoxazolol,2-(6-hydroxy-1-naphthalenyl)-
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) 277.27
Logarithm of the Partition Coefficient (xlogp) 4
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C17H11NO3
IUPAC Name
2-(6-hydroxynaphthalen-1-yl)-1,3-benzoxazol-6-ol
Canonical SMILES
C1=CC2=C(C=CC(=C2)O)C(=C1)C3=NC4=C(O3)C=C(C=C4)O
InChI
InChI=1S/C17H11NO3/c19-11-4-6-13-10(8-11)2-1-3-14(13)17-18-15-7-5-12(20)9-16(15)21-17/h1-9,19-20H
InChIKey
ZRGCERZQAHMXNC-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10062042
ChEBI ID
CHEMBL189077
TTD ID
D0YH4T
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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.