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N-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-(1-hydroxy-2-methoxy-2-oxoethyl)-N-methylphosphonamidic 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 d527d588-a92d-49b9-a7d4-c311572dfb0b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name N-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-(1-hydroxy-2-methoxy-2-oxoethyl)-N-methylphosphonamidic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H32N7O7P/c1-8(2)10(16)12(24)20-9(6-5-7-19-15(17)18)11(23)21-22(3)30(27,28)14(26)13(25)29-4/h8-10,14,26H,5-7,16H2,1-4H3,(H,20,24)(H,21,23)(H,27,28)(H4,17,18,19)
InChI Key DODBNMLXROZUDX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H32N7O7P
Molecular Weight 453.43 g/mol
Exact Mass 453.21008338 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -5.30
Atomic LogP (AlogP) -2.85
H-Bond Acceptor 8
H-Bond Donor 7
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[2-[(2-amino-3-methylbutanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-(1-hydroxy-2-methoxy-2-oxoethyl)-N-methylphosphonamidic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8505 85.05%
Caco-2 - 0.8647 86.47%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7549 75.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9162 91.62%
OATP1B3 inhibitior + 0.9396 93.96%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9346 93.46%
P-glycoprotein inhibitior - 0.6341 63.41%
P-glycoprotein substrate + 0.6854 68.54%
CYP3A4 substrate + 0.6325 63.25%
CYP2C9 substrate - 0.8036 80.36%
CYP2D6 substrate - 0.8042 80.42%
CYP3A4 inhibition - 0.8822 88.22%
CYP2C9 inhibition - 0.8015 80.15%
CYP2C19 inhibition - 0.7600 76.00%
CYP2D6 inhibition - 0.8982 89.82%
CYP1A2 inhibition - 0.8082 80.82%
CYP2C8 inhibition - 0.8887 88.87%
CYP inhibitory promiscuity - 0.9882 98.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.6700 67.00%
Carcinogenicity (trinary) Non-required 0.4382 43.82%
Eye corrosion - 0.9716 97.16%
Eye irritation - 0.9823 98.23%
Skin irritation - 0.7621 76.21%
Skin corrosion - 0.9212 92.12%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6813 68.13%
Micronuclear + 0.9400 94.00%
Hepatotoxicity - 0.6749 67.49%
skin sensitisation - 0.8095 80.95%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7459 74.59%
Acute Oral Toxicity (c) III 0.5438 54.38%
Estrogen receptor binding - 0.5798 57.98%
Androgen receptor binding + 0.6000 60.00%
Thyroid receptor binding + 0.6076 60.76%
Glucocorticoid receptor binding + 0.6095 60.95%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.6392 63.92%
Honey bee toxicity - 0.6614 66.14%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity - 0.6207 62.07%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.26% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 97.46% 97.29%
CHEMBL2581 P07339 Cathepsin D 95.76% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.94% 99.17%
CHEMBL4040 P28482 MAP kinase ERK2 94.16% 83.82%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.90% 98.05%
CHEMBL3837 P07711 Cathepsin L 93.10% 96.61%
CHEMBL2885 P07451 Carbonic anhydrase III 91.65% 87.45%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.63% 100.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 89.07% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.87% 91.19%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.42% 96.47%
CHEMBL4072 P07858 Cathepsin B 86.90% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.56% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.12% 91.11%
CHEMBL2514 O95665 Neurotensin receptor 2 85.61% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.53% 95.89%
CHEMBL3776 Q14790 Caspase-8 84.98% 97.06%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.69% 94.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.66% 90.71%
CHEMBL1255126 O15151 Protein Mdm4 84.47% 90.20%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.34% 94.45%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.55% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.87% 90.17%
CHEMBL3308 P55212 Caspase-6 82.86% 97.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.39% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.35% 89.50%
CHEMBL5028 O14672 ADAM10 82.02% 97.50%
CHEMBL204 P00734 Thrombin 81.36% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.76% 100.00%
CHEMBL3286 P00749 Urokinase-type plasminogen activator 80.69% 97.88%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.65% 92.86%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.05% 82.50%

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 101613177
LOTUS LTS0263531
wikiData Q104985925