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2-[(4,5-Diamino-2-hydroxypentanoyl)amino]-4-methylpentanamide

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 d3ca629f-d1b4-4aa2-aa6f-ce0d1d26a1a5
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,3-aminoalcohols
IUPAC Name 2-[(4,5-diamino-2-hydroxypentanoyl)amino]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H24N4O3/c1-6(2)3-8(10(14)17)15-11(18)9(16)4-7(13)5-12/h6-9,16H,3-5,12-13H2,1-2H3,(H2,14,17)(H,15,18)
InChI Key VTJRQLJOIUWHBZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C11H24N4O3
Molecular Weight 260.33 g/mol
Exact Mass 260.18484064 g/mol
Topological Polar Surface Area (TPSA) 144.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -1.96
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[(4,5-Diamino-2-hydroxypentanoyl)amino]-4-methylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7566 75.66%
Caco-2 - 0.8472 84.72%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.7143 71.43%
Subcellular localzation Mitochondria 0.6005 60.05%
OATP2B1 inhibitior - 0.8543 85.43%
OATP1B1 inhibitior + 0.9611 96.11%
OATP1B3 inhibitior + 0.9355 93.55%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9619 96.19%
P-glycoprotein inhibitior - 0.8988 89.88%
P-glycoprotein substrate + 0.5880 58.80%
CYP3A4 substrate - 0.5781 57.81%
CYP2C9 substrate - 0.6230 62.30%
CYP2D6 substrate - 0.7516 75.16%
CYP3A4 inhibition - 0.9661 96.61%
CYP2C9 inhibition - 0.9323 93.23%
CYP2C19 inhibition - 0.9146 91.46%
CYP2D6 inhibition - 0.9570 95.70%
CYP1A2 inhibition - 0.9388 93.88%
CYP2C8 inhibition - 0.9805 98.05%
CYP inhibitory promiscuity - 0.9763 97.63%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7311 73.11%
Carcinogenicity (trinary) Non-required 0.7392 73.92%
Eye corrosion - 0.9659 96.59%
Eye irritation - 0.9899 98.99%
Skin irritation - 0.8283 82.83%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.7709 77.09%
Human Ether-a-go-go-Related Gene inhibition - 0.5885 58.85%
Micronuclear + 0.5632 56.32%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.9213 92.13%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.5685 56.85%
Acute Oral Toxicity (c) III 0.6152 61.52%
Estrogen receptor binding + 0.6898 68.98%
Androgen receptor binding - 0.6721 67.21%
Thyroid receptor binding + 0.5355 53.55%
Glucocorticoid receptor binding - 0.4778 47.78%
Aromatase binding - 0.6328 63.28%
PPAR gamma - 0.5652 56.52%
Honey bee toxicity - 0.9253 92.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.8900 89.00%
Fish aquatic toxicity - 0.9609 96.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.66% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.00% 90.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 93.78% 98.05%
CHEMBL3837 P07711 Cathepsin L 93.63% 96.61%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.89% 85.14%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.74% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 91.36% 83.82%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.33% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.20% 96.47%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 87.84% 96.28%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.65% 83.10%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.81% 96.95%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.96% 92.29%
CHEMBL2885 P07451 Carbonic anhydrase III 85.68% 87.45%
CHEMBL2973 O75116 Rho-associated protein kinase 2 85.20% 96.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.39% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.68% 91.11%
CHEMBL1255126 O15151 Protein Mdm4 83.42% 90.20%
CHEMBL3308 P55212 Caspase-6 83.38% 97.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.33% 97.21%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 83.33% 95.71%
CHEMBL1801 P00747 Plasminogen 83.20% 92.44%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.94% 94.33%
CHEMBL2514 O95665 Neurotensin receptor 2 81.91% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.88% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.87% 97.29%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.38% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.21% 90.71%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.61% 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 162863615
LOTUS LTS0058936
wikiData Q104199774