7,9-Dibromo-N-[3-[2,6-dibromo-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Details

• Internal ID: abd3a0c5-995c-4c5f-92f4-80399cd97175
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 7,9-dibromo-N-[3-[2,6-dibromo-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• InChI: InChI=1S/C22H25Br4N3O7/c1-27-9-16(30)11-6-12(23)19(13(24)7-11)34-5-3-4-28-21(32)17-20(31)22(36-29-17)8-14(25)18(33-2)15(26)10-35-22/h6-7,10,16,20,27,30-31H,3-5,8-9H2,1-2H3,(H,28,32)
• InChI Key: KHWOJHLZIWAPIG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₅Br₄N₃O₇
• Molecular Weight: 763.10 g/mol
• Exact Mass: 762.83850 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 3.50

Synonyms

• 142449-78-3
• 1,6-Dioxa-2-azaspiro(4.6)undeca-2,7,9-triene-3-carboxamide, 8,10-dibromo-N-(3-(2,6-dibromo-4-(1-hydroxy-2-(methylamino)ethyl)phenoxy)propyl)-4-hydroxy-9-methoxy-
• 7,9-Dibromo-N-[3-[2,6-dibromo-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• DTXSID30931459
• 8,10-dibromo-N-(3-{2,6-dibromo-4-[1-hydroxy-2-(methylamino)ethyl]phenoxy}propyl)-4-hydroxy-9-methoxy-1,6-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

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
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.24%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.27%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.53%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.09%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.53%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	93.32%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.98%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.27%	91.24%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.21%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.52%	94.00%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	87.97%	95.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.34%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.13%	94.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.92%	92.88%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.17%	90.71%
CHEMBL5028	O14672	ADAM10	85.13%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.90%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	84.77%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.76%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.59%	97.21%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	82.93%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.92%	95.56%
CHEMBL3891	P07384	Calpain 1	82.66%	93.04%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.08%	94.33%
CHEMBL4040	P28482	MAP kinase ERK2	81.97%	83.82%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.99%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132431
• LOTUS: LTS0126899
• wikiData: Q82907012