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(E)-3-[2-[[(2S)-3-carboxy-1-oxo-1-[(2-oxoazepan-3-yl)amino]propan-2-yl]amino]-2-oxoethyl]oct-4-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 aecbd545-1e92-4c4f-afb0-ede6be542c9d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (E)-3-[2-[[(2S)-3-carboxy-1-oxo-1-[(2-oxoazepan-3-yl)amino]propan-2-yl]amino]-2-oxoethyl]oct-4-enoic acid
SMILES (Canonical) CCCC=CC(CC(=O)NC(CC(=O)O)C(=O)NC1CCCCNC1=O)CC(=O)O
SMILES (Isomeric) CCC/C=C/C(CC(=O)N[C@@H](CC(=O)O)C(=O)NC1CCCCNC1=O)CC(=O)O
InChI InChI=1S/C20H31N3O7/c1-2-3-4-7-13(11-17(25)26)10-16(24)22-15(12-18(27)28)20(30)23-14-8-5-6-9-21-19(14)29/h4,7,13-15H,2-3,5-6,8-12H2,1H3,(H,21,29)(H,22,24)(H,23,30)(H,25,26)(H,27,28)/b7-4+/t13?,14?,15-/m0/s1
InChI Key HTZFGINZWSIHOB-UOWNZQPMSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H31N3O7
Molecular Weight 425.50 g/mol
Exact Mass 425.21620034 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.57
H-Bond Acceptor 5
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (E)-3-[2-[[(2S)-3-carboxy-1-oxo-1-[(2-oxoazepan-3-yl)amino]propan-2-yl]amino]-2-oxoethyl]oct-4-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 - 0.5961 59.61%
Caco-2 - 0.9126 91.26%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.6506 65.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8820 88.20%
OATP1B3 inhibitior + 0.9312 93.12%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior - 0.7305 73.05%
P-glycoprotein inhibitior - 0.5913 59.13%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.5769 57.69%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.8777 87.77%
CYP3A4 inhibition - 0.9470 94.70%
CYP2C9 inhibition - 0.9335 93.35%
CYP2C19 inhibition - 0.9135 91.35%
CYP2D6 inhibition - 0.9435 94.35%
CYP1A2 inhibition - 0.9422 94.22%
CYP2C8 inhibition - 0.7112 71.12%
CYP inhibitory promiscuity - 0.9905 99.05%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.7229 72.29%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.9447 94.47%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9526 95.26%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7222 72.22%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.4535 45.35%
Acute Oral Toxicity (c) III 0.6544 65.44%
Estrogen receptor binding + 0.5738 57.38%
Androgen receptor binding - 0.5237 52.37%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5799 57.99%
Aromatase binding + 0.5223 52.23%
PPAR gamma + 0.5228 52.28%
Honey bee toxicity - 0.9356 93.56%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6733 67.33%

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 99.30% 98.95%
CHEMBL4801 P29466 Caspase-1 94.07% 96.85%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.82% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.60% 95.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 92.54% 98.24%
CHEMBL3468 P55210 Caspase-7 91.92% 95.68%
CHEMBL5255 O00206 Toll-like receptor 4 91.03% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.02% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.82% 93.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.28% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 89.61% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.19% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 88.40% 89.50%
CHEMBL3776 Q14790 Caspase-8 88.06% 97.06%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.67% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.66% 91.11%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.51% 93.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.25% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 86.98% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.99% 89.34%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.40% 90.24%
CHEMBL259 P32245 Melanocortin receptor 4 85.19% 95.38%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.34% 98.33%
CHEMBL236 P41143 Delta opioid receptor 82.30% 99.35%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.19% 96.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 81.82% 96.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.76% 93.10%
CHEMBL4608 P33032 Melanocortin receptor 5 81.67% 97.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.44% 92.88%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.30% 95.50%

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 102303494
LOTUS LTS0155482
wikiData Q104401848