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2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-4-guanidino-butylcarbamoyl)-2-methyl-propyl]-amide

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 8d3454f0-3aef-4622-b36a-5cbc5c21f1c6
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S)-2-acetamido-N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H36N6O4/c1-11(2)9-15(23-13(5)27)17(28)25-16(12(3)4)18(29)24-14(10-26)7-6-8-22-19(20)21/h10-12,14-16H,6-9H2,1-5H3,(H,23,27)(H,24,29)(H,25,28)(H4,20,21,22)/t14-,15-,16-/m0/s1
InChI Key SEQYPUIPGIGBNQ-JYJNAYRXSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C19H36N6O4
Molecular Weight 412.50 g/mol
Exact Mass 412.27980365 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.58
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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SCHEMBL11094153
BDBM50046889
2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-4-guanidino-butylcarbamoyl)-2-methyl-propyl]-amide

2D Structure

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2D Structure of 2-Acetylamino-4-methyl-pentanoic acid [1-(1-formyl-4-guanidino-butylcarbamoyl)-2-methyl-propyl]-amide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8460 84.60%
Caco-2 - 0.8231 82.31%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5668 56.68%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.9177 91.77%
OATP1B3 inhibitior + 0.9448 94.48%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.7678 76.78%
P-glycoprotein inhibitior - 0.5129 51.29%
P-glycoprotein substrate + 0.9295 92.95%
CYP3A4 substrate + 0.5816 58.16%
CYP2C9 substrate + 0.6107 61.07%
CYP2D6 substrate - 0.8365 83.65%
CYP3A4 inhibition - 0.7216 72.16%
CYP2C9 inhibition - 0.8360 83.60%
CYP2C19 inhibition - 0.7857 78.57%
CYP2D6 inhibition - 0.9086 90.86%
CYP1A2 inhibition - 0.9002 90.02%
CYP2C8 inhibition - 0.8962 89.62%
CYP inhibitory promiscuity - 0.9801 98.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9669 96.69%
Eye irritation - 0.9815 98.15%
Skin irritation - 0.7812 78.12%
Skin corrosion - 0.9068 90.68%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4362 43.62%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5548 55.48%
skin sensitisation - 0.8475 84.75%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity - 0.5222 52.22%
Mitochondrial toxicity + 0.5375 53.75%
Nephrotoxicity + 0.8217 82.17%
Acute Oral Toxicity (c) III 0.7758 77.58%
Estrogen receptor binding + 0.6196 61.96%
Androgen receptor binding - 0.6271 62.71%
Thyroid receptor binding + 0.6684 66.84%
Glucocorticoid receptor binding + 0.6683 66.83%
Aromatase binding + 0.5484 54.84%
PPAR gamma + 0.5736 57.36%
Honey bee toxicity - 0.9106 91.06%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity - 0.6496 64.96%

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 99.97% 96.61%
CHEMBL4072 P07858 Cathepsin B 99.83% 93.67%
CHEMBL2581 P07339 Cathepsin D 98.30% 98.95%
CHEMBL4801 P29466 Caspase-1 96.48% 96.85%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.40% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.09% 96.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.37% 98.05%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.78% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.69% 99.17%
CHEMBL1801 P00747 Plasminogen 92.64% 92.44%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.38% 91.11%
CHEMBL3776 Q14790 Caspase-8 91.03% 97.06%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 90.93% 83.10%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.34% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.29% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.27% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.49% 90.24%
CHEMBL2514 O95665 Neurotensin receptor 2 88.32% 100.00%
CHEMBL268 P43235 Cathepsin K 88.25% 96.85%
CHEMBL3308 P55212 Caspase-6 87.91% 97.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.53% 98.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.92% 95.71%
CHEMBL259 P32245 Melanocortin receptor 4 86.43% 95.38%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.07% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.93% 89.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.06% 97.29%
CHEMBL3891 P07384 Calpain 1 83.14% 93.04%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 82.81% 97.88%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 81.36% 92.29%
CHEMBL5028 O14672 ADAM10 81.30% 97.50%
CHEMBL2885 P07451 Carbonic anhydrase III 80.68% 87.45%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.51% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.41% 93.00%

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 10386993
LOTUS LTS0086848
wikiData Q105251434