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N-[3-[2-amino-4-[1-(2-amino-1H-imidazol-5-yl)-3-[(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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID bb3a1576-e6bd-4571-a1c7-334dbafeb2b3
Taxonomy Organoheterocyclic compounds > Azolines > Isoxazolines
IUPAC Name N-[3-[2-amino-4-[1-(2-amino-1H-imidazol-5-yl)-3-[(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(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
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)
InChI Key OFFATAQJRNDHGP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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
Atomic LogP (AlogP) 2.83
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-[2-amino-4-[1-(2-amino-1H-imidazol-5-yl)-3-[(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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9291 92.91%
Caco-2 - 0.8554 85.54%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.4596 45.96%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8739 87.39%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.7609 76.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9824 98.24%
P-glycoprotein inhibitior + 0.7638 76.38%
P-glycoprotein substrate + 0.8367 83.67%
CYP3A4 substrate + 0.6928 69.28%
CYP2C9 substrate + 0.5951 59.51%
CYP2D6 substrate - 0.8473 84.73%
CYP3A4 inhibition + 0.6623 66.23%
CYP2C9 inhibition - 0.6587 65.87%
CYP2C19 inhibition - 0.6241 62.41%
CYP2D6 inhibition - 0.8662 86.62%
CYP1A2 inhibition - 0.7368 73.68%
CYP2C8 inhibition + 0.6290 62.90%
CYP inhibitory promiscuity - 0.7654 76.54%
UGT catelyzed - 0.7841 78.41%
Carcinogenicity (binary) - 0.8110 81.10%
Carcinogenicity (trinary) Non-required 0.4411 44.11%
Eye corrosion - 0.9793 97.93%
Eye irritation - 0.9032 90.32%
Skin irritation - 0.7602 76.02%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5622 56.22%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.4799 47.99%
Acute Oral Toxicity (c) III 0.5736 57.36%
Estrogen receptor binding + 0.7927 79.27%
Androgen receptor binding + 0.7372 73.72%
Thyroid receptor binding + 0.6178 61.78%
Glucocorticoid receptor binding + 0.6430 64.30%
Aromatase binding + 0.6794 67.94%
PPAR gamma + 0.6973 69.73%
Honey bee toxicity - 0.7807 78.07%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8396 83.96%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 85138070
LOTUS LTS0002036
wikiData Q104665538