(R)-N1-((S)-5-oxohexan-2-yl)-2-tetradecanamidosuccinamide

Details

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Internal ID 38d200d3-d1b7-4c47-9a46-e9848793320c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Asparagine and derivatives
IUPAC Name (2R)-N-[(2S)-5-oxohexan-2-yl]-2-(tetradecanoylamino)butanediamide
SMILES (Canonical) CCCCCCCCCCCCCC(=O)NC(CC(=O)N)C(=O)NC(C)CCC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)N[C@H](CC(=O)N)C(=O)N[C@@H](C)CCC(=O)C
InChI InChI=1S/C24H45N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-23(30)27-21(18-22(25)29)24(31)26-19(2)16-17-20(3)28/h19,21H,4-18H2,1-3H3,(H2,25,29)(H,26,31)(H,27,30)/t19-,21+/m0/s1
InChI Key OESNGSQKCCZCKI-PZJWPPBQSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H45N3O4
Molecular Weight 439.60 g/mol
Exact Mass 439.34100693 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.92
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 20

Synonyms

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Precolibactin-439

2D Structure

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2D Structure of (R)-N1-((S)-5-oxohexan-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 + 0.8359 83.59%
Caco-2 - 0.7718 77.18%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5975 59.75%
OATP2B1 inhibitior - 0.5704 57.04%
OATP1B1 inhibitior + 0.9105 91.05%
OATP1B3 inhibitior + 0.9357 93.57%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior - 0.7133 71.33%
P-glycoprotein inhibitior - 0.4425 44.25%
P-glycoprotein substrate + 0.6685 66.85%
CYP3A4 substrate + 0.5067 50.67%
CYP2C9 substrate - 0.8108 81.08%
CYP2D6 substrate - 0.8445 84.45%
CYP3A4 inhibition - 0.8548 85.48%
CYP2C9 inhibition - 0.8624 86.24%
CYP2C19 inhibition - 0.8223 82.23%
CYP2D6 inhibition - 0.8981 89.81%
CYP1A2 inhibition - 0.8339 83.39%
CYP2C8 inhibition - 0.9039 90.39%
CYP inhibitory promiscuity - 0.8888 88.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7312 73.12%
Eye corrosion - 0.9621 96.21%
Eye irritation - 0.8096 80.96%
Skin irritation - 0.8309 83.09%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis - 0.7800 78.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4861 48.61%
Micronuclear + 0.5100 51.00%
Hepatotoxicity + 0.6036 60.36%
skin sensitisation - 0.9166 91.66%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.6654 66.54%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.4941 49.41%
Acute Oral Toxicity (c) III 0.7895 78.95%
Estrogen receptor binding - 0.6020 60.20%
Androgen receptor binding - 0.6988 69.88%
Thyroid receptor binding - 0.5456 54.56%
Glucocorticoid receptor binding - 0.5057 50.57%
Aromatase binding + 0.5645 56.45%
PPAR gamma + 0.5432 54.32%
Honey bee toxicity - 0.9618 96.18%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity + 0.7242 72.42%
Fish aquatic toxicity + 0.6395 63.95%

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 98.86% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.36% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.22% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.20% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 94.33% 89.63%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.02% 91.11%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.03% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.86% 92.08%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.37% 93.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.20% 97.21%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.11% 92.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.10% 95.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.97% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 90.75% 91.81%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 90.18% 97.23%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.08% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.05% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.73% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 88.58% 90.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.75% 96.47%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 87.35% 92.26%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 86.61% 96.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.28% 89.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.13% 91.19%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.47% 93.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.30% 92.86%
CHEMBL236 P41143 Delta opioid receptor 83.78% 99.35%
CHEMBL2514 O95665 Neurotensin receptor 2 83.63% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.44% 82.69%
CHEMBL2885 P07451 Carbonic anhydrase III 83.34% 87.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.25% 98.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.93% 89.34%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.37% 96.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.29% 95.00%
CHEMBL299 P17252 Protein kinase C alpha 81.28% 98.03%
CHEMBL3437 Q16853 Amine oxidase, copper containing 80.44% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 80.39% 94.73%

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 121232603
LOTUS LTS0122231
wikiData Q105190521