Aplysinamisine III

Details

• Internal ID: 013fcc5d-7ee5-4f9b-90c9-90149e2c44d5
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: N-[3-[4-(2-acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES (Canonical): CC(=O)NCC(C1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br)O
• SMILES (Isomeric): CC(=O)NCC(C1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br)O
• InChI: InChI=1S/C23H25Br4N3O7/c1-11(31)29-10-17(32)12-6-13(24)19(14(25)7-12)36-5-3-4-28-22(34)16-9-23(37-30-16)8-15(26)20(35-2)18(27)21(23)33/h6-8,17,21,32-33H,3-5,9-10H2,1-2H3,(H,28,34)(H,29,31)
• InChI Key: WGLJDQYUOYCSPY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅Br₄N₃O₇
• Molecular Weight: 775.10 g/mol
• Exact Mass: 774.83850 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 2.10

Synonyms

• 150417-69-9
• Aplysinamisine-III
• NSC666272
• DTXSID60933941
• N-[3-[4-(2-acetamido-1-hydroxyethyl)-2,6-dibromophenoxy]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• 1-Oxa-2-azaspiro(4.5)deca-2,6,8-triene-3-carboxamide, N-(3-(4-(2-(acetylamino)-1-hydroxyethyl)-2,6-dibromophenoxy)propyl)-7,9-dibromo-10-hydroxy-8-methoxy-
• N-(3-(4-(2-(Acetylamino)-1-hydroxyethyl)-2,6-dibromophenoxy)propyl)-7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carboxamide
• N-[2-(3,5-Dibromo-4-{3-[(7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl)amino]propoxy}phenyl)-2-hydroxyethyl]ethanimidic acid
• N-[3-[4-(2-acetamido-1-hydroxy-ethyl)-2,6-dibromo-phenoxy]propyl]-7,9-dibromo-10-hydroxy-8-methoxy-4-oxa-3-azaspiro[4.5]deca-2,6,8-triene-2-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.50%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.17%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.36%	94.45%
CHEMBL240	Q12809	HERG	97.24%	89.76%
CHEMBL3401	O75469	Pregnane X receptor	95.93%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.03%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.75%	99.17%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.62%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.25%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.31%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.91%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.29%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	90.26%	89.67%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.03%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.40%	97.21%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.48%	91.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.04%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.01%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.99%	91.07%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	84.73%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.51%	96.90%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.78%	96.77%
CHEMBL2535	P11166	Glucose transporter	82.27%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	81.98%	87.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.89%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.69%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.83%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 197606
• LOTUS: LTS0070020
• wikiData: Q82909770