4-Acetamido-2,6-dibromo-4-hydroxy-1,1-dimethoxycyclohexa-2,5-diene

Details

• Internal ID: 797d5466-0902-4a70-951c-4e4adf0a2fdb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: N-(3,5-dibromo-1-hydroxy-4,4-dimethoxycyclohexa-2,5-dien-1-yl)acetamide
• SMILES (Canonical): CC(=O)NC1(C=C(C(C(=C1)Br)(OC)OC)Br)O
• SMILES (Isomeric): CC(=O)NC1(C=C(C(C(=C1)Br)(OC)OC)Br)O
• InChI: InChI=1S/C10H13Br2NO4/c1-6(14)13-9(15)4-7(11)10(16-2,17-3)8(12)5-9/h4-5,15H,1-3H3,(H,13,14)
• InChI Key: GFMBTVWUKRAEFD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₃Br₂NO₄
• Molecular Weight: 371.02 g/mol
• Exact Mass: 370.91908 g/mol
• Topological Polar Surface Area (TPSA): 67.80 Ų
• XlogP: 0.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.35%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.39%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.90%	85.30%
CHEMBL2581	P07339	Cathepsin D	84.78%	98.95%
CHEMBL4208	P20618	Proteasome component C5	82.37%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%

Plants that contains it

• Nerium oleander

Cross-Links

• PubChem: 129881759
• LOTUS: LTS0208618
• wikiData: Q104995190