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methyl 4-[[3-bromo-2-[[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate

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 8b94454b-59b0-44bf-9e13-84e15a814cf1
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
IUPAC Name methyl 4-[[3-bromo-2-[[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H23Br3N2O7/c1-32-14(28)3-2-4-24-20(31)25-8-10-7-13(27)18(29)16(22)11(10)5-9-6-12(26)19(30)17(23)15(9)21/h7,9,26-27,29-30H,2-6,8H2,1H3,(H2,24,25,31)/t9-/m0/s1
InChI Key IAFRUKAVLNFIBD-VIFPVBQESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H23Br3N2O7
Molecular Weight 643.10 g/mol
Exact Mass 641.90349 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 4.50
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 4-[[3-bromo-2-[[(1S)-2,3-dibromo-4,5-dihydroxycyclohexa-2,4-dien-1-yl]methyl]-4,5-dihydroxyphenyl]methylcarbamoylamino]butanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9058 90.58%
Caco-2 - 0.8782 87.82%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.8630 86.30%
OATP2B1 inhibitior + 0.5730 57.30%
OATP1B1 inhibitior + 0.8641 86.41%
OATP1B3 inhibitior + 0.9340 93.40%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.7487 74.87%
P-glycoprotein inhibitior - 0.6470 64.70%
P-glycoprotein substrate + 0.6670 66.70%
CYP3A4 substrate + 0.6470 64.70%
CYP2C9 substrate - 0.5984 59.84%
CYP2D6 substrate - 0.8446 84.46%
CYP3A4 inhibition + 0.7845 78.45%
CYP2C9 inhibition - 0.6912 69.12%
CYP2C19 inhibition - 0.6348 63.48%
CYP2D6 inhibition - 0.7697 76.97%
CYP1A2 inhibition - 0.6339 63.39%
CYP2C8 inhibition + 0.6033 60.33%
CYP inhibitory promiscuity - 0.5646 56.46%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7813 78.13%
Carcinogenicity (trinary) Non-required 0.5623 56.23%
Eye corrosion - 0.9865 98.65%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7413 74.13%
Skin corrosion - 0.9346 93.46%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7146 71.46%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5572 55.72%
skin sensitisation - 0.8434 84.34%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.7295 72.95%
Acute Oral Toxicity (c) III 0.6325 63.25%
Estrogen receptor binding + 0.6598 65.98%
Androgen receptor binding + 0.6990 69.90%
Thyroid receptor binding + 0.5415 54.15%
Glucocorticoid receptor binding + 0.6375 63.75%
Aromatase binding - 0.5491 54.91%
PPAR gamma + 0.6698 66.98%
Honey bee toxicity - 0.8657 86.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9843 98.43%

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 99.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.55% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.91% 98.95%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.44% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.16% 99.17%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.86% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.44% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.13% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.93% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.96% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 83.70% 94.73%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.14% 90.71%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 83.05% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.99% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.95% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.02% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.45% 92.88%
CHEMBL2535 P11166 Glucose transporter 81.40% 98.75%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.11% 85.00%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.04% 83.65%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.75% 85.49%
CHEMBL233 P35372 Mu opioid receptor 80.09% 97.93%

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 162939921
LOTUS LTS0146662
wikiData Q105036078