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(7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 e14007e5-cd79-4775-8da6-7c8d039b3da9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
IUPAC Name (7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C15H21N3O10S3/c1-28-15(17-9(19)4-2-3-8(16)11(20)21)13(24)18-10(12(22)23)7(5-29-14(15)18)6-30-31(25,26)27/h8,14H,2-6,16H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,25,26,27)/t8-,14?,15+/m1/s1
InChI Key GBKBBXIMFKWXGE-LYIZXBISSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C15H21N3O10S3
Molecular Weight 499.50 g/mol
Exact Mass 499.03890740 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP -4.30
Atomic LogP (AlogP) -1.18
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (7S)-7-[[(5R)-5-amino-5-carboxypentanoyl]amino]-7-methoxy-8-oxo-3-(sulfosulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-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 - 0.8373 83.73%
Caco-2 - 0.8905 89.05%
Blood Brain Barrier - 0.9500 95.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.3738 37.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9433 94.33%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8615 86.15%
P-glycoprotein inhibitior - 0.6595 65.95%
P-glycoprotein substrate + 0.6800 68.00%
CYP3A4 substrate + 0.6297 62.97%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8478 84.78%
CYP3A4 inhibition - 0.9531 95.31%
CYP2C9 inhibition - 0.7208 72.08%
CYP2C19 inhibition - 0.6958 69.58%
CYP2D6 inhibition - 0.8686 86.86%
CYP1A2 inhibition - 0.7189 71.89%
CYP2C8 inhibition - 0.6720 67.20%
CYP inhibitory promiscuity - 0.9292 92.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5808 58.08%
Carcinogenicity (trinary) Non-required 0.5511 55.11%
Eye corrosion - 0.9764 97.64%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9047 90.47%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6971 69.71%
Micronuclear + 0.9100 91.00%
Hepatotoxicity + 0.6744 67.44%
skin sensitisation - 0.8237 82.37%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.6235 62.35%
Acute Oral Toxicity (c) III 0.5477 54.77%
Estrogen receptor binding + 0.5817 58.17%
Androgen receptor binding + 0.5946 59.46%
Thyroid receptor binding - 0.5125 51.25%
Glucocorticoid receptor binding - 0.4894 48.94%
Aromatase binding + 0.5523 55.23%
PPAR gamma - 0.5121 51.21%
Honey bee toxicity - 0.8103 81.03%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity - 0.4471 44.71%

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 99.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.83% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 94.09% 91.19%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.23% 92.29%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.03% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.88% 99.23%
CHEMBL284 P27487 Dipeptidyl peptidase IV 88.37% 95.69%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 87.84% 96.25%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.24% 94.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.10% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.70% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.66% 97.21%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.82% 93.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.81% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.70% 96.47%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.73% 96.90%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.49% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.29% 93.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.77% 94.66%
CHEMBL4040 P28482 MAP kinase ERK2 82.26% 83.82%
CHEMBL4805 Q99572 P2X purinoceptor 7 82.00% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.67% 95.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.34% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.32% 97.33%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.05% 95.34%

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 162979337
LOTUS LTS0046651
wikiData Q105005898