Details of the Drug

General Information of Drug (ID: DM92EG5)

Drug Name
7-Ethynyl-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) 251.24
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C15H9NO3
IUPAC Name
7-ethynyl-2-(4-hydroxyphenyl)-1,3-benzoxazol-5-ol
Canonical SMILES
C#CC1=C2C(=CC(=C1)O)N=C(O2)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H9NO3/c1-2-9-7-12(18)8-13-14(9)19-15(16-13)10-3-5-11(17)6-4-10/h1,3-8,17-18H
InChIKey
UASSHNIRIMIZTA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135409723
ChEBI ID
CHEMBL187937
TTD ID
D0S0SZ
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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.