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[(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-1-[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

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 5edcdedf-c1d8-46f1-9b98-7f4bef49acf8
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-1-[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32-,33+,36+,37+,38+,39+/m1/s1
InChI Key LQKSHSFQQRCAFW-PGLLJCJKSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C45H68N6O9
Molecular Weight 837.10 g/mol
Exact Mass 836.50477777 g/mol
Topological Polar Surface Area (TPSA) 166.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 3.26
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S)-1-[(2S)-2-benzyl-3-methoxy-5-oxo-2H-pyrrol-1-yl]-3-methyl-1-oxobutan-2-yl] (2R)-1-[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8200 82.00%
Caco-2 - 0.8450 84.50%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7680 76.80%
OATP2B1 inhibitior - 0.5684 56.84%
OATP1B1 inhibitior + 0.8515 85.15%
OATP1B3 inhibitior + 0.9105 91.05%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9491 94.91%
P-glycoprotein inhibitior + 0.7797 77.97%
P-glycoprotein substrate + 0.8285 82.85%
CYP3A4 substrate + 0.7058 70.58%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8138 81.38%
CYP3A4 inhibition - 0.7887 78.87%
CYP2C9 inhibition - 0.7712 77.12%
CYP2C19 inhibition - 0.6893 68.93%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.7861 78.61%
CYP2C8 inhibition + 0.5509 55.09%
CYP inhibitory promiscuity - 0.8215 82.15%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5733 57.33%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9111 91.11%
Skin irritation - 0.7978 79.78%
Skin corrosion - 0.9378 93.78%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6587 65.87%
Micronuclear + 0.6300 63.00%
Hepatotoxicity + 0.7136 71.36%
skin sensitisation - 0.8947 89.47%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) III 0.7083 70.83%
Estrogen receptor binding + 0.8164 81.64%
Androgen receptor binding + 0.7592 75.92%
Thyroid receptor binding + 0.5612 56.12%
Glucocorticoid receptor binding + 0.7390 73.90%
Aromatase binding + 0.5970 59.70%
PPAR gamma + 0.7794 77.94%
Honey bee toxicity - 0.7504 75.04%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8417 84.17%

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 99.77% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.44% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.06% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 95.91% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.42% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.12% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.79% 98.33%
CHEMBL204 P00734 Thrombin 92.31% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.84% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.71% 97.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.18% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.57% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.56% 90.08%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.68% 97.64%
CHEMBL4208 P20618 Proteasome component C5 89.65% 90.00%
CHEMBL3202 P48147 Prolyl endopeptidase 89.46% 90.65%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.38% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.77% 93.03%
CHEMBL5028 O14672 ADAM10 85.15% 97.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 84.38% 94.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.49% 92.62%
CHEMBL2535 P11166 Glucose transporter 82.48% 98.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.02% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.36% 93.56%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 80.56% 82.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.00% 96.47%

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 44350604
LOTUS LTS0196474
wikiData Q105155594