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2-Amino-6-[[1-[[1-(carboxymethylamino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulanylpropan-2-yl]amino]-6-oxohexanoic 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 2faa8d78-db21-48ca-938e-551939df64de
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-amino-6-[[1-[[1-(carboxymethylamino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-6-oxohexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H28N4O8S/c1-16(2,28)12(14(25)18-6-11(22)23)20-13(24)9(7-29)19-10(21)5-3-4-8(17)15(26)27/h8-9,12,28-29H,3-7,17H2,1-2H3,(H,18,25)(H,19,21)(H,20,24)(H,22,23)(H,26,27)
InChI Key ICKLACAAWOXHMX-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C16H28N4O8S
Molecular Weight 436.50 g/mol
Exact Mass 436.16278504 g/mol
Topological Polar Surface Area (TPSA) 209.00 Ų
XlogP -4.80
Atomic LogP (AlogP) -2.56
H-Bond Acceptor 8
H-Bond Donor 8
Rotatable Bonds 13

Synonyms

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CHEBI:198235
2-amino-6-[[1-[[1-(carboxymethylamino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulanylpropan-2-yl]amino]-6-oxohexanoic acid

2D Structure

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2D Structure of 2-Amino-6-[[1-[[1-(carboxymethylamino)-3-hydroxy-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-sulanylpropan-2-yl]amino]-6-oxohexanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6359 63.59%
Caco-2 - 0.9008 90.08%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.6342 63.42%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.9136 91.36%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 1.0000 100.00%
BSEP inhibitior - 0.9382 93.82%
P-glycoprotein inhibitior - 0.6834 68.34%
P-glycoprotein substrate - 0.5676 56.76%
CYP3A4 substrate + 0.5370 53.70%
CYP2C9 substrate - 0.6154 61.54%
CYP2D6 substrate - 0.8257 82.57%
CYP3A4 inhibition - 0.9610 96.10%
CYP2C9 inhibition - 0.9128 91.28%
CYP2C19 inhibition - 0.8641 86.41%
CYP2D6 inhibition - 0.9348 93.48%
CYP1A2 inhibition - 0.8881 88.81%
CYP2C8 inhibition - 0.7374 73.74%
CYP inhibitory promiscuity - 0.9732 97.32%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6718 67.18%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9778 97.78%
Skin irritation - 0.8241 82.41%
Skin corrosion - 0.9505 95.05%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6399 63.99%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.5024 50.24%
skin sensitisation - 0.8915 89.15%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity - 0.5608 56.08%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.8710 87.10%
Acute Oral Toxicity (c) III 0.6533 65.33%
Estrogen receptor binding + 0.5591 55.91%
Androgen receptor binding - 0.6650 66.50%
Thyroid receptor binding + 0.6041 60.41%
Glucocorticoid receptor binding + 0.7430 74.30%
Aromatase binding + 0.5692 56.92%
PPAR gamma + 0.6358 63.58%
Honey bee toxicity - 0.9226 92.26%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity - 0.8998 89.98%

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
CHEMBL2581 P07339 Cathepsin D 99.15% 98.95%
CHEMBL236 P41143 Delta opioid receptor 98.16% 99.35%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.60% 99.17%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 96.42% 92.29%
CHEMBL4040 P28482 MAP kinase ERK2 95.32% 83.82%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.12% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.37% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.72% 100.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.47% 97.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.47% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.71% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.49% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.01% 93.56%
CHEMBL1795117 Q8TEK3 Histone-lysine N-methyltransferase, H3 lysine-79 specific 88.89% 93.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.08% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.09% 95.17%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.04% 89.50%
CHEMBL1255126 O15151 Protein Mdm4 86.37% 90.20%
CHEMBL2514 O95665 Neurotensin receptor 2 86.23% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.10% 96.90%
CHEMBL221 P23219 Cyclooxygenase-1 84.38% 90.17%
CHEMBL233 P35372 Mu opioid receptor 83.82% 97.93%
CHEMBL3401 O75469 Pregnane X receptor 83.20% 94.73%
CHEMBL3784 Q09472 Histone acetyltransferase p300 83.05% 93.33%
CHEMBL4581 P52732 Kinesin-like protein 1 82.58% 93.18%
CHEMBL340 P08684 Cytochrome P450 3A4 82.38% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.97% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.69% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.15% 96.38%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 80.58% 97.29%

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 139583311
LOTUS LTS0207727
wikiData Q75058946