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2-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethylsulfamic acid

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 3cc6e549-6a73-4776-b164-4a9d242f1ccb
Taxonomy Benzenoids > Phenol ethers
IUPAC Name 2-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethylsulfamic acid
SMILES (Canonical) COC1=C(C(C2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCNS(=O)(=O)O)Br)C=C1Br)O)Br
SMILES (Isomeric) COC1=C([C@@H]([C@]2(CC(=NO2)C(=O)NCCCOC3=C(C=C(C=C3Br)CCNS(=O)(=O)O)Br)C=C1Br)O)Br
InChI InChI=1S/C21H23Br4N3O8S/c1-34-18-14(24)9-21(19(29)16(18)25)10-15(28-36-21)20(30)26-4-2-6-35-17-12(22)7-11(8-13(17)23)3-5-27-37(31,32)33/h7-9,19,27,29H,2-6,10H2,1H3,(H,26,30)(H,31,32,33)/t19-,21+/m0/s1
InChI Key VCMZCGIYWCZUJH-PZJWPPBQSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C21H23Br4N3O8S
Molecular Weight 797.10 g/mol
Exact Mass 796.78984 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.45
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[3,5-dibromo-4-[3-[[(5S,6R)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]ethylsulfamic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9552 95.52%
Caco-2 - 0.8335 83.35%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.4740 47.40%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8808 88.08%
OATP1B3 inhibitior + 0.9379 93.79%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9148 91.48%
P-glycoprotein inhibitior + 0.6318 63.18%
P-glycoprotein substrate + 0.7641 76.41%
CYP3A4 substrate + 0.7207 72.07%
CYP2C9 substrate - 0.8059 80.59%
CYP2D6 substrate - 0.7968 79.68%
CYP3A4 inhibition - 0.5420 54.20%
CYP2C9 inhibition - 0.6253 62.53%
CYP2C19 inhibition - 0.5877 58.77%
CYP2D6 inhibition - 0.8436 84.36%
CYP1A2 inhibition - 0.6782 67.82%
CYP2C8 inhibition + 0.6857 68.57%
CYP inhibitory promiscuity - 0.5661 56.61%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.6108 61.08%
Carcinogenicity (trinary) Non-required 0.5413 54.13%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.9305 93.05%
Skin irritation - 0.7523 75.23%
Skin corrosion - 0.9074 90.74%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4379 43.79%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8166 81.66%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.8099 80.99%
Acute Oral Toxicity (c) III 0.5660 56.60%
Estrogen receptor binding + 0.7976 79.76%
Androgen receptor binding + 0.6650 66.50%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.6817 68.17%
Aromatase binding + 0.7266 72.66%
PPAR gamma + 0.6600 66.00%
Honey bee toxicity - 0.8015 80.15%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9165 91.65%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.05% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.85% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 96.21% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.58% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 95.21% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.06% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.54% 97.25%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.61% 85.31%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.80% 89.67%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.19% 91.24%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.66% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.62% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.17% 99.17%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.04% 95.89%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.87% 95.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.82% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.41% 96.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 86.27% 90.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.09% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.19% 97.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.47% 95.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.53% 97.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.23% 90.71%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 80.67% 95.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 80.64% 89.44%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.60% 85.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.31% 92.88%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.18% 91.07%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.11% 85.49%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 16756894
LOTUS LTS0014942
wikiData Q105283817