Details of the Drug

General Information of Drug (ID: DMNUMDG)

Drug Name
BW A4C
Synonyms
BW4C; Bwa-4C; Bwa 4C; 106328-57-8; BW-A4C; BWA4C; CHEMBL314360; C17H17NO3; N-(E)-3-(3-Phenoxyphenyl)prop-2-enylacetohydroxamine acid; Acetamide, N-hydroxy-N-(3-(3-phenoxyphenyl)-2-propenyl)-; N-[(E)-3-(3-Phenoxyphenyl)prop-2-enyl]acetohydroxamic acid; Acetohydroxamine acid, N-(E)-3-(3-phenoxyphenyl)prop-2-enyl-; Acetamide, N-hydroxy-N-(3-(3-phenoxyphenyl)-2-propenyl)-, (E)-; BW-4AC; AC1O5PJ5; BW-A-4C; BW-A 4C; JMC515449 Compound 7; BDBM22334; ZINC5138195; MFCD00869694; N-(3-phenoxycinnamyl)-N-hydroxyacetamide
Indication
Disease Entry ICD 11 Status REF
Arthritis FA20 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 283.32
Logarithm of the Partition Coefficient (xlogp) 2.9
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C17H17NO3
IUPAC Name
N-hydroxy-N-[(E)-3-(3-phenoxyphenyl)prop-2-enyl]acetamide
Canonical SMILES
CC(=O)N(C/C=C/C1=CC(=CC=C1)OC2=CC=CC=C2)O
InChI
InChI=1S/C17H17NO3/c1-14(19)18(20)12-6-8-15-7-5-11-17(13-15)21-16-9-3-2-4-10-16/h2-11,13,20H,12H2,1H3/b8-6+
InChIKey
CEUDWZXMLMKPNN-SOFGYWHQSA-N
Cross-matching ID
PubChem CID
6438354
ChEBI ID
CHEMBL314360
CAS Number
106328-57-8
TTD ID
D05WPQ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 5-lipoxygenase (5-LOX) TT2J34L LOX5_HUMAN Inhibitor [2]
LOX-5 messenger RNA (ALOX5 mRNA) TTSJ6Q4 LOX5_HUMAN Inhibitor [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arthritis
ICD Disease Classification FA20
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Arachidonate 5-lipoxygenase (5-LOX) DTT ALOX5 4.15E-01 -0.06 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800000230)
2 Reactive oxygen species and lipoxygenases regulate the oncogenicity of NPM-ALK-positive anaplastic large cell lymphomas. Oncogene. 2009 Jul 23;28(29):2690-6.
3 Novel and potent inhibitors of 5-lipoxygenase product synthesis based on the structure of pirinixic acid. J Med Chem. 2008 Sep 11;51(17):5449-53.