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(E)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoic acid

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 87017347-f59b-446a-88fc-310d72c8e83a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Leucine and derivatives
IUPAC Name (E)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H39N9O6/c1-13(2)11-16(29-14(12-32)5-3-9-27-21(23)24)20(37)31-19(36)15(6-4-10-28-22(25)26)30-17(33)7-8-18(34)35/h7-8,12-16,29H,3-6,9-11H2,1-2H3,(H,30,33)(H,34,35)(H4,23,24,27)(H4,25,26,28)(H,31,36,37)/b8-7+/t14-,15-,16-/m0/s1
InChI Key UURDEIRBZBVABH-MMNKQPACSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H39N9O6
Molecular Weight 525.60 g/mol
Exact Mass 525.30233000 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -4.60
Atomic LogP (AlogP) -2.57
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 18

Synonyms

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Ro-09-1679
L-Leucinamide, N2-(3-carboxy-1-oxo-2-propenyl)-L-arginyl-N-(4-((aminoiminomethyl)amino)-1-formylbutyl)-, (S-(E))-

2D Structure

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2D Structure of (E)-4-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methylpentanoyl]amino]-1-oxopentan-2-yl]amino]-4-oxobut-2-enoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7269 72.69%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.7205 72.05%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9136 91.36%
OATP1B3 inhibitior + 0.9425 94.25%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7268 72.68%
P-glycoprotein inhibitior + 0.6479 64.79%
P-glycoprotein substrate + 0.8071 80.71%
CYP3A4 substrate + 0.5938 59.38%
CYP2C9 substrate + 0.7922 79.22%
CYP2D6 substrate - 0.8352 83.52%
CYP3A4 inhibition - 0.8272 82.72%
CYP2C9 inhibition - 0.7780 77.80%
CYP2C19 inhibition - 0.7667 76.67%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.8877 88.77%
CYP2C8 inhibition - 0.7536 75.36%
CYP inhibitory promiscuity - 0.9934 99.34%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.5898 58.98%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9470 94.70%
Skin irritation - 0.7629 76.29%
Skin corrosion - 0.9227 92.27%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6497 64.97%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8574 85.74%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.5444 54.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.5000 50.00%
Acute Oral Toxicity (c) III 0.6799 67.99%
Estrogen receptor binding + 0.6145 61.45%
Androgen receptor binding + 0.5209 52.09%
Thyroid receptor binding + 0.5538 55.38%
Glucocorticoid receptor binding + 0.6213 62.13%
Aromatase binding + 0.6860 68.60%
PPAR gamma + 0.7088 70.88%
Honey bee toxicity - 0.8853 88.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7209 72.09%

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 99.70% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.53% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 96.45% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.57% 93.56%
CHEMBL2581 P07339 Cathepsin D 93.33% 98.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 93.31% 100.00%
CHEMBL268 P43235 Cathepsin K 93.17% 96.85%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 92.92% 96.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.76% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.74% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.62% 91.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 89.92% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.16% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.62% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.49% 90.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.25% 100.00%
CHEMBL2514 O95665 Neurotensin receptor 2 86.06% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.81% 98.33%
CHEMBL206 P03372 Estrogen receptor alpha 85.35% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.97% 95.56%
CHEMBL5028 O14672 ADAM10 81.48% 97.50%
CHEMBL3308 P55212 Caspase-6 80.76% 97.56%
CHEMBL236 P41143 Delta opioid receptor 80.76% 99.35%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.32% 97.88%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.21% 89.50%

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 6439438
LOTUS LTS0077729
wikiData Q105279549