(R)-N1-((S)-7-((1-acetylcyclopropyl)amino)-5,7-dioxoheptan-2-yl)-2-tetradecanamidosuccinamide

Details

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Internal ID 8a2687ff-677d-47ed-b604-1ac970782bf6
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Beta-hydroxy ketones
IUPAC Name (2R)-N-[(2S)-7-[(1-acetylcyclopropyl)amino]-5,7-dioxoheptan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILES (Canonical) CCCCCCCCCCCCCC(=O)NC(CC(=O)N)C(=O)NC(C)CCC(=O)CC(=O)NC1(CC1)C(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](C)CCC(=O)CC(=O)NC1(CC1)C(=O)C
InChI InChI=1S/C30H52N4O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-27(38)33-25(21-26(31)37)29(40)32-22(2)16-17-24(36)20-28(39)34-30(18-19-30)23(3)35/h22,25H,4-21H2,1-3H3,(H2,31,37)(H,32,40)(H,33,38)(H,34,39)/t22-,25+/m0/s1
InChI Key QMWRTLNJIANVKP-WIOPSUGQSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N4O6
Molecular Weight 564.80 g/mol
Exact Mass 564.38868539 g/mol
Topological Polar Surface Area (TPSA) 165.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.53
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 24

Synonyms

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Precolibactin-564

2D Structure

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2D Structure of (R)-N1-((S)-7-((1-acetylcyclopropyl)amino)-5,7-dioxoheptan-2-yl)-2-tetradecanamidosuccinamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8254 82.54%
Caco-2 - 0.8367 83.67%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4911 49.11%
OATP2B1 inhibitior - 0.5669 56.69%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8822 88.22%
BSEP inhibitior + 0.8508 85.08%
P-glycoprotein inhibitior + 0.6984 69.84%
P-glycoprotein substrate + 0.7687 76.87%
CYP3A4 substrate + 0.6330 63.30%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8445 84.45%
CYP3A4 inhibition - 0.6820 68.20%
CYP2C9 inhibition - 0.8092 80.92%
CYP2C19 inhibition - 0.7348 73.48%
CYP2D6 inhibition - 0.8798 87.98%
CYP1A2 inhibition - 0.8106 81.06%
CYP2C8 inhibition - 0.7626 76.26%
CYP inhibitory promiscuity - 0.8375 83.75%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6895 68.95%
Eye corrosion - 0.9722 97.22%
Eye irritation - 0.9053 90.53%
Skin irritation - 0.8011 80.11%
Skin corrosion - 0.9329 93.29%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6042 60.42%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.6060 60.60%
skin sensitisation - 0.8751 87.51%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5543 55.43%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5820 58.20%
Acute Oral Toxicity (c) III 0.6782 67.82%
Estrogen receptor binding + 0.6525 65.25%
Androgen receptor binding + 0.5915 59.15%
Thyroid receptor binding - 0.5553 55.53%
Glucocorticoid receptor binding + 0.5915 59.15%
Aromatase binding + 0.6327 63.27%
PPAR gamma + 0.5663 56.63%
Honey bee toxicity - 0.9096 90.96%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.7342 73.42%
Fish aquatic toxicity + 0.7288 72.88%

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 98.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.02% 96.09%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.75% 95.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.27% 91.11%
CHEMBL236 P41143 Delta opioid receptor 96.39% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.88% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 95.81% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.66% 94.45%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.01% 92.86%
CHEMBL299 P17252 Protein kinase C alpha 92.91% 98.03%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.94% 92.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.71% 93.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.62% 96.61%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.42% 96.38%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.18% 89.50%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 91.05% 91.81%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.90% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.86% 98.05%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.73% 95.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.71% 90.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.47% 82.69%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.38% 97.29%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 88.34% 92.26%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.51% 92.08%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.27% 94.66%
CHEMBL340 P08684 Cytochrome P450 3A4 87.19% 91.19%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.83% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.48% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 86.43% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.32% 93.00%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 86.22% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 86.00% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 85.34% 98.24%
CHEMBL230 P35354 Cyclooxygenase-2 85.17% 89.63%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 85.13% 99.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 85.04% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.82% 95.00%
CHEMBL259 P32245 Melanocortin receptor 4 84.76% 95.38%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.64% 97.21%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.88% 94.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.45% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.02% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 82.85% 97.23%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.98% 95.50%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 81.93% 96.28%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.81% 89.34%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.23% 82.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.05% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.04% 97.25%

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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Cross-Links

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PubChem 121232602
LOTUS LTS0009707
wikiData Q105224209