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(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1S,2S)-2-[[(2R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]propanoic 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 742a49dd-8d9d-4a25-adc0-3d2cee4871b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1S,2S)-2-[[(2R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]propanoic acid
SMILES (Canonical) CCC(C)C1C(OC1=O)C(=O)NC2CC2CC(C(=O)O)NC(=O)C(C)N
SMILES (Isomeric) CC[C@H](C)C1[C@@H](OC1=O)C(=O)N[C@H]2C[C@H]2C[C@@H](C(=O)O)NC(=O)[C@H](C)N
InChI InChI=1S/C17H27N3O6/c1-4-7(2)12-13(26-17(12)25)15(22)19-10-5-9(10)6-11(16(23)24)20-14(21)8(3)18/h7-13H,4-6,18H2,1-3H3,(H,19,22)(H,20,21)(H,23,24)/t7-,8-,9-,10-,11-,12?,13+/m0/s1
InChI Key ZSYIAUXMQLVKIL-TZSROGIUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H27N3O6
Molecular Weight 369.40 g/mol
Exact Mass 369.18998559 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP -1.90
Atomic LogP (AlogP) -0.61
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-[(1S,2S)-2-[[(2R)-3-[(2S)-butan-2-yl]-4-oxooxetane-2-carbonyl]amino]cyclopropyl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5449 54.49%
Caco-2 - 0.8629 86.29%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.3724 37.24%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8924 89.24%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9309 93.09%
P-glycoprotein inhibitior - 0.7337 73.37%
P-glycoprotein substrate + 0.5521 55.21%
CYP3A4 substrate + 0.5408 54.08%
CYP2C9 substrate - 0.7953 79.53%
CYP2D6 substrate - 0.8262 82.62%
CYP3A4 inhibition - 0.5886 58.86%
CYP2C9 inhibition - 0.8551 85.51%
CYP2C19 inhibition - 0.8055 80.55%
CYP2D6 inhibition - 0.9007 90.07%
CYP1A2 inhibition - 0.8718 87.18%
CYP2C8 inhibition - 0.8672 86.72%
CYP inhibitory promiscuity - 0.9807 98.07%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5700 57.00%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9867 98.67%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6747 67.47%
Human Ether-a-go-go-Related Gene inhibition - 0.7389 73.89%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.7090 70.90%
skin sensitisation - 0.8691 86.91%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5409 54.09%
Acute Oral Toxicity (c) III 0.5695 56.95%
Estrogen receptor binding + 0.7274 72.74%
Androgen receptor binding + 0.5715 57.15%
Thyroid receptor binding + 0.6445 64.45%
Glucocorticoid receptor binding - 0.5208 52.08%
Aromatase binding + 0.5242 52.42%
PPAR gamma + 0.5425 54.25%
Honey bee toxicity - 0.8468 84.68%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity - 0.4059 40.59%

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
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 97.64% 95.58%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL4040 P28482 MAP kinase ERK2 90.98% 83.82%
CHEMBL2581 P07339 Cathepsin D 90.59% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.54% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.45% 97.25%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 90.43% 97.79%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.82% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 88.71% 90.17%
CHEMBL4801 P29466 Caspase-1 88.70% 96.85%
CHEMBL3776 Q14790 Caspase-8 88.38% 97.06%
CHEMBL2514 O95665 Neurotensin receptor 2 87.43% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.53% 94.45%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.11% 95.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.61% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 85.11% 91.19%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.00% 98.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.24% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.03% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.95% 89.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.44% 96.95%
CHEMBL226 P30542 Adenosine A1 receptor 82.09% 95.93%
CHEMBL236 P41143 Delta opioid receptor 81.61% 99.35%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.23% 83.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.50% 93.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.32% 95.56%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162952674
LOTUS LTS0205413
wikiData Q105382787