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(2S,3R)-2-acetamido-N-[(2S)-1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylpentanamide

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 3442fef2-7259-438f-b942-0a5ad6ac01fd
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name (2S,3R)-2-acetamido-N-[(2S)-1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H34N4O3/c1-5-19(2)26(31-20(3)33)28(35)32(4)25(17-21-11-7-6-8-12-21)27(34)29-16-15-22-18-30-24-14-10-9-13-23(22)24/h6-16,18-19,25-26,30H,5,17H2,1-4H3,(H,29,34)(H,31,33)/b16-15-/t19-,25+,26+/m1/s1
InChI Key SRFCPHHRPXCPPJ-XDWCLDBLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C28H34N4O3
Molecular Weight 474.60 g/mol
Exact Mass 474.26309096 g/mol
Topological Polar Surface Area (TPSA) 94.30 Ų
XlogP 4.20
Atomic LogP (AlogP) 3.88
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R)-2-acetamido-N-[(2S)-1-[[(Z)-2-(1H-indol-3-yl)ethenyl]amino]-1-oxo-3-phenylpropan-2-yl]-N,3-dimethylpentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9960 99.60%
Caco-2 - 0.6966 69.66%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Plasma membrane 0.4413 44.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8362 83.62%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.8467 84.67%
OCT2 inhibitior - 0.8463 84.63%
BSEP inhibitior + 0.9698 96.98%
P-glycoprotein inhibitior + 0.8943 89.43%
P-glycoprotein substrate + 0.7666 76.66%
CYP3A4 substrate + 0.6616 66.16%
CYP2C9 substrate - 0.7891 78.91%
CYP2D6 substrate - 0.8299 82.99%
CYP3A4 inhibition + 0.7640 76.40%
CYP2C9 inhibition - 0.6579 65.79%
CYP2C19 inhibition + 0.5677 56.77%
CYP2D6 inhibition - 0.8603 86.03%
CYP1A2 inhibition - 0.5265 52.65%
CYP2C8 inhibition - 0.6047 60.47%
CYP inhibitory promiscuity + 0.7808 78.08%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5996 59.96%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9843 98.43%
Skin irritation - 0.7865 78.65%
Skin corrosion - 0.9380 93.80%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9285 92.85%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5820 58.20%
skin sensitisation - 0.8886 88.86%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7712 77.12%
Nephrotoxicity - 0.6661 66.61%
Acute Oral Toxicity (c) III 0.5877 58.77%
Estrogen receptor binding + 0.7035 70.35%
Androgen receptor binding + 0.5509 55.09%
Thyroid receptor binding + 0.6500 65.00%
Glucocorticoid receptor binding + 0.7746 77.46%
Aromatase binding - 0.5626 56.26%
PPAR gamma + 0.7083 70.83%
Honey bee toxicity - 0.8419 84.19%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.9301 93.01%

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 99.69% 98.95%
CHEMBL3837 P07711 Cathepsin L 97.77% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.14% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 94.44% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.90% 96.09%
CHEMBL4072 P07858 Cathepsin B 90.70% 93.67%
CHEMBL1255126 O15151 Protein Mdm4 88.76% 90.20%
CHEMBL255 P29275 Adenosine A2b receptor 87.93% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 87.55% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.01% 91.11%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 85.81% 97.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.50% 99.17%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 84.76% 83.10%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.53% 94.45%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.37% 95.50%
CHEMBL3202 P48147 Prolyl endopeptidase 83.21% 90.65%
CHEMBL340 P08684 Cytochrome P450 3A4 82.88% 91.19%
CHEMBL5028 O14672 ADAM10 82.65% 97.50%
CHEMBL3310 Q96DB2 Histone deacetylase 11 82.40% 88.56%
CHEMBL2535 P11166 Glucose transporter 81.96% 98.75%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.92% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.65% 94.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.99% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.73% 96.00%
CHEMBL2885 P07451 Carbonic anhydrase III 80.57% 87.45%
CHEMBL3308 P55212 Caspase-6 80.48% 97.56%

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 163106027
LOTUS LTS0129429
wikiData Q105259048