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(E,2R)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-5-phosphonopent-3-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 85a4a416-0228-4ddb-86e5-cc61f67e233a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (E,2R)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-5-phosphonopent-3-enoic acid
SMILES (Canonical) CC(C(=O)NC(CC(=O)N)C(=O)NC(C=CCP(=O)(O)O)C(=O)O)N
SMILES (Isomeric) C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@H](/C=C/CP(=O)(O)O)C(=O)O)N
InChI InChI=1S/C12H21N4O8P/c1-6(13)10(18)16-8(5-9(14)17)11(19)15-7(12(20)21)3-2-4-25(22,23)24/h2-3,6-8H,4-5,13H2,1H3,(H2,14,17)(H,15,19)(H,16,18)(H,20,21)(H2,22,23,24)/b3-2+/t6-,7+,8-/m0/s1
InChI Key DDLKXVROBQHLLI-MFJXDXPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H21N4O8P
Molecular Weight 380.29 g/mol
Exact Mass 380.10970064 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -6.70
Atomic LogP (AlogP) -3.00
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E,2R)-2-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-5-phosphonopent-3-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 - 0.9242 92.42%
Caco-2 - 0.9407 94.07%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7475 74.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8668 86.68%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9588 95.88%
BSEP inhibitior - 0.9606 96.06%
P-glycoprotein inhibitior - 0.8371 83.71%
P-glycoprotein substrate - 0.7664 76.64%
CYP3A4 substrate - 0.5095 50.95%
CYP2C9 substrate - 0.8022 80.22%
CYP2D6 substrate - 0.8339 83.39%
CYP3A4 inhibition - 0.8996 89.96%
CYP2C9 inhibition - 0.9112 91.12%
CYP2C19 inhibition - 0.8985 89.85%
CYP2D6 inhibition - 0.9028 90.28%
CYP1A2 inhibition - 0.8583 85.83%
CYP2C8 inhibition - 0.9300 93.00%
CYP inhibitory promiscuity - 0.9908 99.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6347 63.47%
Eye corrosion - 0.9399 93.99%
Eye irritation - 0.9867 98.67%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.5528 55.28%
Human Ether-a-go-go-Related Gene inhibition - 0.8759 87.59%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation - 0.8661 86.61%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity - 0.5000 50.00%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5488 54.88%
Acute Oral Toxicity (c) III 0.5807 58.07%
Estrogen receptor binding - 0.7214 72.14%
Androgen receptor binding - 0.6040 60.40%
Thyroid receptor binding - 0.5855 58.55%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding - 0.6393 63.93%
PPAR gamma - 0.5062 50.62%
Honey bee toxicity - 0.8015 80.15%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4900 49.00%

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
CHEMBL221 P23219 Cyclooxygenase-1 97.85% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 97.04% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.05% 96.09%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 93.19% 97.88%
CHEMBL2581 P07339 Cathepsin D 91.03% 98.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 90.91% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.74% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.64% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 89.36% 90.20%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.83% 89.34%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.54% 93.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.23% 97.29%
CHEMBL2514 O95665 Neurotensin receptor 2 86.63% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.77% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.75% 96.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 85.32% 94.01%
CHEMBL3776 Q14790 Caspase-8 85.25% 97.06%
CHEMBL236 P41143 Delta opioid receptor 85.17% 99.35%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.86% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.52% 92.29%
CHEMBL3663 P62993 Growth factor receptor-bound protein 2 82.39% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.25% 94.33%
CHEMBL3308 P55212 Caspase-6 82.21% 97.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.85% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.47% 91.19%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.39% 96.00%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 80.16% 92.26%

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 162859722
LOTUS LTS0186814
wikiData Q104976516