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2-Amino-3-[3,5-dibromo-4-[3-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]propoxy]phenyl]propanoic 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 3f780480-d7c6-4484-baa1-8ea633894fe9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name 2-amino-3-[3,5-dibromo-4-[3-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]propoxy]phenyl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H23Br4N3O7/c1-34-18-13(25)8-22(19(30)16(18)26)9-15(29-36-22)20(31)28-3-2-4-35-17-11(23)5-10(6-12(17)24)7-14(27)21(32)33/h5-6,8,14,19,30H,2-4,7,9,27H2,1H3,(H,28,31)(H,32,33)
InChI Key RPGUXLHCNCEFRX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H23Br4N3O7
Molecular Weight 761.00 g/mol
Exact Mass 760.82285 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 8
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 2-Amino-3-[3,5-dibromo-4-[3-[(7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl)amino]propoxy]phenyl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9551 95.51%
Caco-2 - 0.8405 84.05%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Mitochondria 0.4981 49.81%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8826 88.26%
OATP1B3 inhibitior + 0.9366 93.66%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9182 91.82%
P-glycoprotein inhibitior + 0.5858 58.58%
P-glycoprotein substrate + 0.7477 74.77%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7745 77.45%
CYP3A4 inhibition - 0.6863 68.63%
CYP2C9 inhibition - 0.6836 68.36%
CYP2C19 inhibition - 0.6147 61.47%
CYP2D6 inhibition - 0.8305 83.05%
CYP1A2 inhibition - 0.6922 69.22%
CYP2C8 inhibition + 0.7262 72.62%
CYP inhibitory promiscuity - 0.7796 77.96%
UGT catelyzed + 0.5159 51.59%
Carcinogenicity (binary) - 0.7110 71.10%
Carcinogenicity (trinary) Non-required 0.4603 46.03%
Eye corrosion - 0.9803 98.03%
Eye irritation - 0.9275 92.75%
Skin irritation - 0.7578 75.78%
Skin corrosion - 0.9175 91.75%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3916 39.16%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5176 51.76%
skin sensitisation - 0.8163 81.63%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8913 89.13%
Acute Oral Toxicity (c) III 0.5901 59.01%
Estrogen receptor binding + 0.7636 76.36%
Androgen receptor binding + 0.6650 66.50%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.7119 71.19%
Aromatase binding + 0.6540 65.40%
PPAR gamma + 0.6141 61.41%
Honey bee toxicity - 0.8005 80.05%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.7797 77.97%

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 99.35% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.12% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.45% 94.45%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.04% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.59% 95.17%
CHEMBL2581 P07339 Cathepsin D 95.05% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 93.39% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.23% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.57% 97.25%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.19% 92.29%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.63% 95.89%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.82% 89.67%
CHEMBL3891 P07384 Calpain 1 86.11% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.99% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.11% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.82% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.63% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.21% 93.00%
CHEMBL4208 P20618 Proteasome component C5 82.41% 90.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 82.22% 94.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.21% 96.90%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.11% 95.56%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.04% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.89% 96.95%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 81.80% 90.24%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.29% 90.24%

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 85124910
LOTUS LTS0013622
wikiData Q105242673