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Norbisebromoamide

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 8e6aebd7-7cfa-4b8b-a9ef-efc2735a2cc5
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (4R)-2-[(2S,4S)-1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)propanoyl]-methylamino]propanoyl]-4-methylpyrrolidin-2-yl]-N-[(2R)-4-methyl-1-[methyl-[(2S)-1-oxo-3-phenyl-1-[(2S)-2-propanoylpyrrolidin-1-yl]propan-2-yl]amino]-1-oxopentan-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C50H70BrN7O8S/c1-11-41(59)37-18-15-21-57(37)47(64)39(25-32-16-13-12-14-17-32)56(10)46(63)35(22-29(2)3)53-43(61)36-28-67-44(54-36)38-23-30(4)27-58(38)48(65)40(26-33-19-20-42(60)34(51)24-33)55(9)45(62)31(5)52-49(66)50(6,7)8/h12-14,16-17,19-20,24,29-31,35-40,60H,11,15,18,21-23,25-28H2,1-10H3,(H,52,66)(H,53,61)/t30-,31-,35+,36-,37-,38-,39-,40+/m0/s1
InChI Key ADHYVMBQQIBLSN-FXYFJLBQSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C50H70BrN7O8S
Molecular Weight 1009.10 g/mol
Exact Mass 1007.41900 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 6.90
Atomic LogP (AlogP) 5.40
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 18

Synonyms

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DTXSID701046298

2D Structure

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2D Structure of Norbisebromoamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9548 95.48%
Caco-2 - 0.8611 86.11%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.5007 50.07%
OATP2B1 inhibitior - 0.8554 85.54%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7311 73.11%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.7490 74.90%
P-glycoprotein substrate + 0.8589 85.89%
CYP3A4 substrate + 0.7467 74.67%
CYP2C9 substrate + 0.5928 59.28%
CYP2D6 substrate - 0.8192 81.92%
CYP3A4 inhibition + 0.7285 72.85%
CYP2C9 inhibition - 0.5590 55.90%
CYP2C19 inhibition + 0.5462 54.62%
CYP2D6 inhibition - 0.7820 78.20%
CYP1A2 inhibition - 0.8213 82.13%
CYP2C8 inhibition + 0.7356 73.56%
CYP inhibitory promiscuity - 0.6227 62.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7410 74.10%
Carcinogenicity (trinary) Non-required 0.6051 60.51%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.7665 76.65%
Skin corrosion - 0.9106 91.06%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3782 37.82%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8221 82.21%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9631 96.31%
Acute Oral Toxicity (c) III 0.6147 61.47%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7781 77.81%
Thyroid receptor binding + 0.6253 62.53%
Glucocorticoid receptor binding + 0.6861 68.61%
Aromatase binding + 0.6161 61.61%
PPAR gamma + 0.7900 79.00%
Honey bee toxicity - 0.6653 66.53%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.9950 99.50%

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
CHEMBL2581 P07339 Cathepsin D 99.92% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 99.67% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 98.09% 98.33%
CHEMBL3837 P07711 Cathepsin L 97.36% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 97.31% 97.64%
CHEMBL4072 P07858 Cathepsin B 96.10% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.74% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.16% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.04% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.38% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.24% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.22% 97.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.56% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 90.96% 98.24%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.46% 90.24%
CHEMBL340 P08684 Cytochrome P450 3A4 90.09% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 89.72% 100.00%
CHEMBL204 P00734 Thrombin 89.38% 96.01%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 89.05% 97.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.03% 99.17%
CHEMBL274 P51681 C-C chemokine receptor type 5 88.74% 98.77%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 88.21% 95.34%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.64% 99.15%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.18% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.42% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.66% 93.00%
CHEMBL4208 P20618 Proteasome component C5 85.57% 90.00%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 85.54% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 85.22% 98.10%
CHEMBL2535 P11166 Glucose transporter 84.68% 98.75%
CHEMBL3902 P09211 Glutathione S-transferase Pi 84.40% 93.81%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.39% 97.25%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.86% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.44% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.41% 95.89%
CHEMBL5028 O14672 ADAM10 83.30% 97.50%
CHEMBL2095164 P49354 Geranylgeranyl transferase type I 83.11% 92.80%
CHEMBL238 Q01959 Dopamine transporter 82.97% 95.88%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 81.90% 92.86%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.40% 96.90%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.34% 97.09%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 81.11% 96.37%
CHEMBL268 P43235 Cathepsin K 81.01% 96.85%
CHEMBL4235 P28845 11-beta-hydroxysteroid dehydrogenase 1 80.42% 97.98%
CHEMBL4789 P35218 Carbonic anhydrase VA 80.03% 96.26%

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 52912657
LOTUS LTS0118649
wikiData Q77424299