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(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6R)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2S,3R)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic 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 288cd88c-e0c4-496b-8dcb-2ff09a6a02a3
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6R)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2S,3R)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/b13-9+/t21-,22+,26+,27-,28-,31-,32+/m0/s1
InChI Key AYWVFWGYELBEQQ-JMGGTDETSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H45ClN2O9
Molecular Weight 673.20 g/mol
Exact Mass 672.2813587 g/mol
Topological Polar Surface Area (TPSA) 164.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.25
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(E,5S,6R)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2S,3R)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8753 87.53%
Caco-2 - 0.8506 85.06%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6226 62.26%
OATP2B1 inhibitior + 0.7168 71.68%
OATP1B1 inhibitior + 0.8284 82.84%
OATP1B3 inhibitior + 0.9269 92.69%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.7906 79.06%
P-glycoprotein inhibitior + 0.8179 81.79%
P-glycoprotein substrate + 0.6701 67.01%
CYP3A4 substrate + 0.7009 70.09%
CYP2C9 substrate - 0.8002 80.02%
CYP2D6 substrate - 0.8747 87.47%
CYP3A4 inhibition + 0.5833 58.33%
CYP2C9 inhibition - 0.7784 77.84%
CYP2C19 inhibition - 0.6554 65.54%
CYP2D6 inhibition - 0.7968 79.68%
CYP1A2 inhibition - 0.8163 81.63%
CYP2C8 inhibition + 0.8456 84.56%
CYP inhibitory promiscuity - 0.7230 72.30%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.6949 69.49%
Carcinogenicity (trinary) Non-required 0.5039 50.39%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9369 93.69%
Skin irritation - 0.7685 76.85%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8417 84.17%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5092 50.92%
skin sensitisation - 0.8477 84.77%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7520 75.20%
Acute Oral Toxicity (c) III 0.5990 59.90%
Estrogen receptor binding + 0.7807 78.07%
Androgen receptor binding + 0.7371 73.71%
Thyroid receptor binding + 0.6111 61.11%
Glucocorticoid receptor binding + 0.7657 76.57%
Aromatase binding + 0.5343 53.43%
PPAR gamma + 0.7609 76.09%
Honey bee toxicity - 0.7220 72.20%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9832 98.32%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.86% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 99.83% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL240 Q12809 HERG 99.01% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.66% 91.11%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 96.02% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 95.07% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.48% 99.17%
CHEMBL3837 P07711 Cathepsin L 94.31% 96.61%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 94.18% 92.29%
CHEMBL3401 O75469 Pregnane X receptor 93.82% 94.73%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.76% 96.95%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 93.72% 95.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.19% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.29% 86.33%
CHEMBL1255126 O15151 Protein Mdm4 91.66% 90.20%
CHEMBL5957 P21589 5'-nucleotidase 89.67% 97.78%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.27% 93.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.77% 89.50%
CHEMBL5028 O14672 ADAM10 87.38% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.91% 91.19%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.48% 97.21%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 85.28% 98.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.22% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.18% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.91% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.06% 96.90%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.91% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.84% 95.89%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.73% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.68% 90.71%

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 163189038
LOTUS LTS0258584
wikiData Q105100358