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N-Acetylleucylargininal

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 e7c44b01-b6c2-401e-8bc2-3a490810501d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name 2-acetamido-N-[5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-methylpentanamide
SMILES (Canonical) CC(C)CC(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
SMILES (Isomeric) CC(C)CC(C(=O)NC(CCCN=C(N)N)C=O)NC(=O)C
InChI InChI=1S/C14H27N5O3/c1-9(2)7-12(18-10(3)21)13(22)19-11(8-20)5-4-6-17-14(15)16/h8-9,11-12H,4-7H2,1-3H3,(H,18,21)(H,19,22)(H4,15,16,17)
InChI Key MIUUPVPBBJBRET-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H27N5O3
Molecular Weight 313.40 g/mol
Exact Mass 313.21138974 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP -0.70
Atomic LogP (AlogP) -0.73
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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SCHEMBL3308386
NSC623590
NSC-623590

2D Structure

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2D Structure of N-Acetylleucylargininal

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9298 92.98%
Caco-2 - 0.7732 77.32%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5988 59.88%
OATP2B1 inhibitior - 0.8535 85.35%
OATP1B1 inhibitior + 0.9296 92.96%
OATP1B3 inhibitior + 0.9460 94.60%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7022 70.22%
P-glycoprotein inhibitior - 0.7960 79.60%
P-glycoprotein substrate + 0.9297 92.97%
CYP3A4 substrate + 0.5411 54.11%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.8365 83.65%
CYP3A4 inhibition - 0.7825 78.25%
CYP2C9 inhibition - 0.8335 83.35%
CYP2C19 inhibition - 0.7852 78.52%
CYP2D6 inhibition - 0.9008 90.08%
CYP1A2 inhibition - 0.8958 89.58%
CYP2C8 inhibition - 0.9382 93.82%
CYP inhibitory promiscuity - 0.9753 97.53%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6758 67.58%
Eye corrosion - 0.9633 96.33%
Eye irritation - 0.9918 99.18%
Skin irritation - 0.7753 77.53%
Skin corrosion - 0.9010 90.10%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4322 43.22%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5673 56.73%
skin sensitisation - 0.8455 84.55%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.7757 77.57%
Acute Oral Toxicity (c) III 0.7647 76.47%
Estrogen receptor binding - 0.5608 56.08%
Androgen receptor binding - 0.7266 72.66%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.4938 49.38%
Aromatase binding - 0.5417 54.17%
PPAR gamma - 0.5237 52.37%
Honey bee toxicity - 0.9128 91.28%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7200 72.00%
Fish aquatic toxicity - 0.7070 70.70%

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
CHEMBL3837 P07711 Cathepsin L 99.96% 96.61%
CHEMBL4072 P07858 Cathepsin B 97.66% 93.67%
CHEMBL2581 P07339 Cathepsin D 97.28% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.86% 93.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.23% 98.05%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.23% 83.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.11% 99.17%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.82% 100.00%
CHEMBL1801 P00747 Plasminogen 91.66% 92.44%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.62% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.51% 94.45%
CHEMBL4801 P29466 Caspase-1 90.00% 96.85%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.55% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.10% 96.47%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.78% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.07% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.91% 97.29%
CHEMBL259 P32245 Melanocortin receptor 4 85.28% 95.38%
CHEMBL2514 O95665 Neurotensin receptor 2 84.87% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.10% 95.71%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.25% 98.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.08% 89.50%
CHEMBL268 P43235 Cathepsin K 82.66% 96.85%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.09% 92.29%
CHEMBL340 P08684 Cytochrome P450 3A4 81.67% 91.19%
CHEMBL3308 P55212 Caspase-6 80.96% 97.56%
CHEMBL3891 P07384 Calpain 1 80.93% 93.04%
CHEMBL2885 P07451 Carbonic anhydrase III 80.68% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.51% 94.33%
CHEMBL5028 O14672 ADAM10 80.15% 97.50%
CHEMBL2821 P00748 Coagulation factor XII 80.08% 96.21%

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 360883
LOTUS LTS0182993
wikiData Q105165244