(5S,6R)-N-[3-[2-amino-4-[(1R)-1-(2-amino-1H-imidazol-5-yl)-3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propyl]-1H-imidazol-5-yl]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Details

• Internal ID: dad0fe7c-7454-4e0d-95cf-3a285a859634
• Taxonomy: Organoheterocyclic compounds > Azolines > Isoxazolines
• IUPAC Name: (5S,6R)-N-[3-[2-amino-4-[(1R)-1-(2-amino-1H-imidazol-5-yl)-3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propyl]-1H-imidazol-5-yl]propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• SMILES (Canonical): COC1=C(C(C2(CC(=NO2)C(=O)NCCCC3=C(N=C(N3)N)C(CCNC(=O)C4=NOC5(C4)C=C(C(=C(C5O)Br)OC)Br)C6=CN=C(N6)N)C=C1Br)O)Br
• SMILES (Isomeric): COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCC3=C(N=C(N3)N)[C@H](CCNC(=O)C4=NO[C@@]5(C4)C=C(C(=C([C@@H]5O)Br)OC)Br)C6=CN=C(N6)N)C=C1Br)O)Br
• InChI: InChI=1S/C32H36Br4N10O8/c1-51-23-14(33)8-31(25(47)20(23)35)10-17(45-53-31)27(49)39-6-3-4-16-22(44-30(38)42-16)13(19-12-41-29(37)43-19)5-7-40-28(50)18-11-32(54-46-18)9-15(34)24(52-2)21(36)26(32)48/h8-9,12-13,25-26,47-48H,3-7,10-11H2,1-2H3,(H,39,49)(H,40,50)(H3,37,41,43)(H3,38,42,44)/t13-,25+,26+,31-,32-/m1/s1
• InChI Key: OFFATAQJRNDHGP-NTPYOUGBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆Br₄N₁₀O₈
• Molecular Weight: 1008.30 g/mol
• Exact Mass: 1007.94101 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: 0.30

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	99.51%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.37%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	95.09%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	94.37%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.30%	99.17%
CHEMBL2581	P07339	Cathepsin D	92.37%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.40%	89.63%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.89%	100.00%
CHEMBL284	P27487	Dipeptidyl peptidase IV	89.89%	95.69%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.78%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.42%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.37%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.82%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.79%	90.71%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	85.04%	89.67%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.91%	92.88%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.25%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.99%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.94%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.62%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.60%	96.90%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.08%	86.33%
CHEMBL5028	O14672	ADAM10	81.85%	97.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.63%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163005664
• LOTUS: LTS0104216
• wikiData: Q104665537