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(2S,3S)-3-[[(2R,3R)-1-[bis(4-aminobutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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 6c7f8526-e753-4435-a1bd-239daeda1900
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name (2S,3S)-3-[[(2R,3R)-1-[bis(4-aminobutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H34N4O5/c1-3-12(2)13(21-16(23)14-15(27-14)18(25)26)17(24)22(10-6-4-8-19)11-7-5-9-20/h12-15H,3-11,19-20H2,1-2H3,(H,21,23)(H,25,26)/t12-,13-,14+,15+/m1/s1
InChI Key YBKILQBWFWGLMQ-KBXIAJHMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C18H34N4O5
Molecular Weight 386.50 g/mol
Exact Mass 386.25292020 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP -2.60
Atomic LogP (AlogP) -0.32
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S)-3-[[(2R,3R)-1-[bis(4-aminobutyl)amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5852 58.52%
Caco-2 - 0.7592 75.92%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.5732 57.32%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9315 93.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8850 88.50%
P-glycoprotein inhibitior - 0.6865 68.65%
P-glycoprotein substrate - 0.5507 55.07%
CYP3A4 substrate + 0.5366 53.66%
CYP2C9 substrate - 0.7947 79.47%
CYP2D6 substrate - 0.8203 82.03%
CYP3A4 inhibition - 0.7727 77.27%
CYP2C9 inhibition - 0.8979 89.79%
CYP2C19 inhibition - 0.8424 84.24%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.8723 87.23%
CYP2C8 inhibition - 0.9096 90.96%
CYP inhibitory promiscuity - 0.9861 98.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5724 57.24%
Eye corrosion - 0.9802 98.02%
Eye irritation - 0.9749 97.49%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9294 92.94%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4437 44.37%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.5159 51.59%
skin sensitisation - 0.8800 88.00%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.5778 57.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.5988 59.88%
Acute Oral Toxicity (c) III 0.5705 57.05%
Estrogen receptor binding - 0.4751 47.51%
Androgen receptor binding + 0.5461 54.61%
Thyroid receptor binding + 0.5733 57.33%
Glucocorticoid receptor binding + 0.5801 58.01%
Aromatase binding - 0.5155 51.55%
PPAR gamma - 0.5476 54.76%
Honey bee toxicity - 0.9393 93.93%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.7400 74.00%
Fish aquatic toxicity - 0.6682 66.82%

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 95.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.13% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.11% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 92.53% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 88.82% 97.29%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.81% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 88.36% 91.19%
CHEMBL3401 O75469 Pregnane X receptor 88.11% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.59% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 87.55% 93.18%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.98% 96.95%
CHEMBL3776 Q14790 Caspase-8 86.51% 97.06%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.24% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.08% 90.71%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.94% 89.34%
CHEMBL3837 P07711 Cathepsin L 84.82% 96.61%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.11% 90.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 83.57% 95.58%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.35% 89.50%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.18% 91.11%
CHEMBL5028 O14672 ADAM10 83.09% 97.50%
CHEMBL3308 P55212 Caspase-6 83.02% 97.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.46% 96.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.77% 94.33%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.05% 100.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.23% 97.21%

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 163106680
LOTUS LTS0123917
wikiData Q105345891