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(5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-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 e4af3c13-533c-4618-857b-9a577a9970cf
Taxonomy Organoheterocyclic compounds > Azolines > Isoxazolines
IUPAC Name (5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H30Br4N4O7/c1-39-19-13(27)8-25(21(35)17(19)29)10-15(33-12-25)23(37)31-6-4-3-5-7-32-24(38)16-11-26(41-34-16)9-14(28)20(40-2)18(30)22(26)36/h8-9,21-22,35-36H,3-7,10-12H2,1-2H3,(H,31,37)(H,32,38)/t21-,22-,25-,26+/m0/s1
InChI Key MHWQPNKVVRJEHM-LIOHBJMPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30Br4N4O7
Molecular Weight 830.20 g/mol
Exact Mass 829.88070 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 3.55
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5S,6R)-7,9-dibromo-N-[5-[[(5R,10R)-7,9-dibromo-10-hydroxy-8-methoxy-2-azaspiro[4.5]deca-2,6,8-triene-3-carbonyl]amino]pentyl]-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 + 0.9224 92.24%
Caco-2 - 0.8331 83.31%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6127 61.27%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8906 89.06%
OATP1B3 inhibitior + 0.9370 93.70%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.7667 76.67%
P-glycoprotein inhibitior + 0.7169 71.69%
P-glycoprotein substrate + 0.7739 77.39%
CYP3A4 substrate + 0.6920 69.20%
CYP2C9 substrate - 0.6003 60.03%
CYP2D6 substrate - 0.8433 84.33%
CYP3A4 inhibition - 0.7978 79.78%
CYP2C9 inhibition - 0.7506 75.06%
CYP2C19 inhibition - 0.6607 66.07%
CYP2D6 inhibition - 0.8571 85.71%
CYP1A2 inhibition - 0.8007 80.07%
CYP2C8 inhibition - 0.5657 56.57%
CYP inhibitory promiscuity - 0.7980 79.80%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7810 78.10%
Carcinogenicity (trinary) Non-required 0.4303 43.03%
Eye corrosion - 0.9810 98.10%
Eye irritation - 0.9021 90.21%
Skin irritation - 0.7464 74.64%
Skin corrosion - 0.9138 91.38%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5877 58.77%
Micronuclear + 0.7100 71.00%
Hepatotoxicity - 0.5017 50.17%
skin sensitisation - 0.8225 82.25%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.5722 57.22%
Estrogen receptor binding + 0.6478 64.78%
Androgen receptor binding + 0.6862 68.62%
Thyroid receptor binding + 0.5466 54.66%
Glucocorticoid receptor binding + 0.5454 54.54%
Aromatase binding + 0.6645 66.45%
PPAR gamma + 0.5756 57.56%
Honey bee toxicity - 0.8245 82.45%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5162 51.62%
Fish aquatic toxicity + 0.6962 69.62%

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 98.93% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.95% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.10% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.45% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.97% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.86% 94.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.52% 100.00%
CHEMBL240 Q12809 HERG 85.28% 89.76%
CHEMBL221 P23219 Cyclooxygenase-1 85.14% 90.17%
CHEMBL5028 O14672 ADAM10 84.96% 97.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.56% 94.45%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.36% 95.17%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.61% 85.31%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.33% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.65% 96.77%
CHEMBL3975 P09467 Fructose-1,6-bisphosphatase 80.76% 92.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.59% 85.49%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.57% 95.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.42% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 80.35% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.29% 97.09%

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 162930261
LOTUS LTS0061914
wikiData Q105164318