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(2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)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 61f26f92-e5f0-4659-96b7-995fedf8a984
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
IUPAC Name (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)propanoic acid
SMILES (Canonical) CN(C)C(CC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2)C=C(C(=C(C3O)Br)OC)Br)Br)C(=O)O
SMILES (Isomeric) CN(C)[C@H](CC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NO[C@]3(C2)C=C(C(=C([C@H]3O)Br)OC)Br)Br)C(=O)O
InChI InChI=1S/C24H27Br4N3O7/c1-31(2)17(23(34)35)9-12-7-13(25)19(14(26)8-12)37-6-4-5-29-22(33)16-11-24(38-30-16)10-15(27)20(36-3)18(28)21(24)32/h7-8,10,17,21,32H,4-6,9,11H2,1-3H3,(H,29,33)(H,34,35)/t17-,21-,24+/m1/s1
InChI Key XACCHHISKWLNHN-JKHABCDFSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H27Br4N3O7
Molecular Weight 789.10 g/mol
Exact Mass 788.85415 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 4.08
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-3-[3,5-dibromo-4-[3-[[(5R,6S)-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carbonyl]amino]propoxy]phenyl]-2-(dimethylamino)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 + 0.9682 96.82%
Caco-2 - 0.8172 81.72%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Lysosomes 0.4998 49.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9289 92.89%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8711 87.11%
P-glycoprotein inhibitior + 0.6441 64.41%
P-glycoprotein substrate + 0.7402 74.02%
CYP3A4 substrate + 0.7183 71.83%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7315 73.15%
CYP3A4 inhibition - 0.5898 58.98%
CYP2C9 inhibition - 0.6951 69.51%
CYP2C19 inhibition - 0.6542 65.42%
CYP2D6 inhibition - 0.8386 83.86%
CYP1A2 inhibition - 0.8062 80.62%
CYP2C8 inhibition + 0.6547 65.47%
CYP inhibitory promiscuity - 0.8401 84.01%
UGT catelyzed + 0.6159 61.59%
Carcinogenicity (binary) - 0.7310 73.10%
Carcinogenicity (trinary) Non-required 0.4715 47.15%
Eye corrosion - 0.9807 98.07%
Eye irritation - 0.9240 92.40%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4204 42.04%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5176 51.76%
skin sensitisation - 0.8238 82.38%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8777 87.77%
Acute Oral Toxicity (c) III 0.5877 58.77%
Estrogen receptor binding + 0.7842 78.42%
Androgen receptor binding + 0.6666 66.66%
Thyroid receptor binding + 0.5428 54.28%
Glucocorticoid receptor binding + 0.6163 61.63%
Aromatase binding + 0.6399 63.99%
PPAR gamma + 0.5784 57.84%
Honey bee toxicity - 0.7456 74.56%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9367 93.67%

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 99.11% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.50% 99.17%
CHEMBL2581 P07339 Cathepsin D 96.40% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.34% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 94.55% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.50% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.15% 94.00%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 90.10% 89.67%
CHEMBL221 P23219 Cyclooxygenase-1 90.03% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.79% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.09% 93.00%
CHEMBL3891 P07384 Calpain 1 87.22% 93.04%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.54% 97.25%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 86.21% 95.34%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.88% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.68% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.35% 90.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.59% 95.71%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 82.36% 87.50%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.20% 89.44%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.04% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.97% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.88% 90.71%

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 10350332
LOTUS LTS0182137
wikiData Q105323813