Details of the Drug

General Information of Drug (ID: DMANHOT)

Drug Name
2-(6-Hydroxy-naphthalen-2-yl)-benzooxazol-6-ol
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-2-yl)-1,3-benzoxazol-6-ol
Canonical SMILES
C1=CC2=C(C=CC(=C2)O)C=C1C3=NC4=C(O3)C=C(C=C4)O
InChI
InChI=1S/C17H11NO3/c19-13-4-3-10-7-12(2-1-11(10)8-13)17-18-15-6-5-14(20)9-16(15)21-17/h1-9,19-20H
InChIKey
PZIKVWJRAOMJDU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135449109
CAS Number
595566-71-5
TTD ID
D00HZT

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.