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NK13650B

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 39df4396-d430-4932-bbcf-c11cdb50e776
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
IUPAC Name 2-[2-[[1-carboxy-3-[5-[[5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H32N6O12/c26-24(27)28-6-1-2-13-20(36)31-15(21(37)30-13)8-12-3-4-16(32)17(9-12)43-7-5-14(22(38)39)29-18(33)10-25(42,23(40)41)11-19(34)35/h3-4,8-9,13-14,32,42H,1-2,5-7,10-11H2,(H,29,33)(H,30,37)(H,31,36)(H,34,35)(H,38,39)(H,40,41)(H4,26,27,28)
InChI Key GRAFKVRBLJRCBH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H32N6O12
Molecular Weight 608.60 g/mol
Exact Mass 608.20782048 g/mol
Topological Polar Surface Area (TPSA) 313.00 Ų
XlogP -2.90
Atomic LogP (AlogP) -2.58
H-Bond Acceptor 10
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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RefChem:927835
CHEBI:215284
2-[2-[[1-carboxy-3-[5-[[5-[3-(diaminomethylideneamino)propyl]-3,6-dioxopiperazin-2-ylidene]methyl]-2-hydroxyphenoxy]propyl]amino]-2-oxoethyl]-2-hydroxybutanedioic acid

2D Structure

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2D Structure of NK13650B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5929 59.29%
Caco-2 - 0.8920 89.20%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7914 79.14%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9382 93.82%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8493 84.93%
P-glycoprotein inhibitior + 0.7001 70.01%
P-glycoprotein substrate + 0.7250 72.50%
CYP3A4 substrate + 0.6749 67.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8316 83.16%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8105 81.05%
CYP2D6 inhibition - 0.8818 88.18%
CYP1A2 inhibition - 0.7808 78.08%
CYP2C8 inhibition + 0.7097 70.97%
CYP inhibitory promiscuity - 0.9680 96.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5956 59.56%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9203 92.03%
Skin irritation - 0.7662 76.62%
Skin corrosion - 0.9242 92.42%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6042 60.42%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8136 81.36%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7001 70.01%
Acute Oral Toxicity (c) III 0.6126 61.26%
Estrogen receptor binding + 0.7726 77.26%
Androgen receptor binding + 0.8046 80.46%
Thyroid receptor binding + 0.5435 54.35%
Glucocorticoid receptor binding + 0.6172 61.72%
Aromatase binding + 0.6447 64.47%
PPAR gamma + 0.6515 65.15%
Honey bee toxicity - 0.7486 74.86%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6753 67.53%
Fish aquatic toxicity - 0.6238 62.38%

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 99.90% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.90% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 97.49% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.30% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.25% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 96.42% 83.82%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 94.96% 99.15%
CHEMBL2581 P07339 Cathepsin D 94.65% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 94.17% 85.31%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 93.70% 94.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 93.69% 92.88%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.69% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.78% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.58% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.40% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.85% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.10% 97.09%
CHEMBL2535 P11166 Glucose transporter 87.53% 98.75%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.02% 91.03%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 87.02% 98.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.11% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 86.09% 98.03%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.46% 89.62%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 84.84% 83.65%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.86% 94.97%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.68% 100.00%
CHEMBL3784 Q09472 Histone acetyltransferase p300 82.11% 93.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.01% 95.50%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 81.25% 97.23%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.34% 94.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.28% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.17% 96.90%

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 75291050
LOTUS LTS0023390
wikiData Q77498010