Details of the Drug

General Information of Drug (ID: DMMUNA7)

Drug Name
2-(4-Hydroxy-phenyl)-benzooxazol-5-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) 227.21
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C13H9NO3
IUPAC Name
2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
Canonical SMILES
C1=CC(=CC=C1C2=NC3=C(O2)C=CC(=C3)O)O
InChI
InChI=1S/C13H9NO3/c15-9-3-1-8(2-4-9)13-14-11-7-10(16)5-6-12(11)17-13/h1-7,15-16H
InChIKey
DPAMLAKLEWYMGF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135405741
CAS Number
142629-43-4
TTD ID
D0N0OY

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.