Details of the Drug

General Information of Drug (ID: DMSRQ1L)

Drug Name
7-Allyl-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) 267.28
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13NO3
IUPAC Name
2-(4-hydroxyphenyl)-7-prop-2-enyl-1,3-benzoxazol-5-ol
Canonical SMILES
C=CCC1=C2C(=CC(=C1)O)N=C(O2)C3=CC=C(C=C3)O
InChI
InChI=1S/C16H13NO3/c1-2-3-11-8-13(19)9-14-15(11)20-16(17-14)10-4-6-12(18)7-5-10/h2,4-9,18-19H,1,3H2
InChIKey
XQORYXRHJJULMI-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135458122
TTD ID
D00ZBL

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.