Details of the Drug

General Information of Drug (ID: DMCEPUA)

Drug Name
ERB-041
Synonyms 2-(3-Fluoro-4-hydroxyphenyl)-7-vinylbenzoxazol-5-ol
Indication
Disease Entry ICD 11 Status REF
Inflammatory bowel disease DD72 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 271.24
Logarithm of the Partition Coefficient (xlogp) 3.6
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C15H10FNO3
IUPAC Name
7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol
Canonical SMILES
C=CC1=C2C(=CC(=C1)O)N=C(O2)C3=CC(=C(C=C3)O)F
InChI
InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2
InChIKey
MQIMZDXIAHJKQP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
656954
CAS Number
524684-52-4
TTD ID
D07LZH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor beta (ESR2) TTOM3J0 ESR2_HUMAN Agonist [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Estrogen receptor (ESR1) OTKLU61J ESR1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Inflammatory bowel disease
ICD Disease Classification DD72
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Estrogen receptor beta (ESR2) DTT ESR2 2.09E-01 -0.06 -0.17
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 6700).
2 Erb-041, an estrogen receptor-beta agonist, inhibits skin photocarcinogenesis in SKH-1 hairless mice by downregulating the WNT signaling pathway. Cancer Prev Res (Phila). 2014 Feb;7(2):186-98.
3 Development of a recombinant human ovarian (BG1) cell line containing estrogen receptor and for improved detection of estrogenic/antiestrogenic chemicals. Environ Toxicol Chem. 2016 Jan;35(1):91-100. doi: 10.1002/etc.3146. Epub 2015 Dec 9.