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[1-[[1-[[5-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 2-(dimethylamino)-3-methylpentanoate

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 8acc71a4-f521-46e3-85ba-02db588b558d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
IUPAC Name [1-[[1-[[5-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 2-(dimethylamino)-3-methylpentanoate
SMILES (Canonical) CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C=CC(=O)N1C(C(=CC1=O)OC)C)N(C)C
SMILES (Isomeric) CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C=CC(=O)N1C(C(=CC1=O)OC)C)N(C)C
InChI InChI=1S/C31H52N4O7/c1-12-20(6)28(34(9)10)31(40)42-25(16-19(4)5)30(39)33-23(15-18(2)3)29(38)32-21(7)13-14-26(36)35-22(8)24(41-11)17-27(35)37/h13-14,17-23,25,28H,12,15-16H2,1-11H3,(H,32,38)(H,33,39)
InChI Key ASRBKZHDORPEHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H52N4O7
Molecular Weight 592.80 g/mol
Exact Mass 592.38360001 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[[1-[[5-(3-methoxy-2-methyl-5-oxo-2H-pyrrol-1-yl)-5-oxopent-3-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] 2-(dimethylamino)-3-methylpentanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8965 89.65%
Caco-2 - 0.7804 78.04%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.4318 43.18%
OATP2B1 inhibitior + 0.5717 57.17%
OATP1B1 inhibitior + 0.8166 81.66%
OATP1B3 inhibitior + 0.9062 90.62%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8568 85.68%
BSEP inhibitior + 0.8735 87.35%
P-glycoprotein inhibitior + 0.7493 74.93%
P-glycoprotein substrate + 0.7703 77.03%
CYP3A4 substrate + 0.6780 67.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.8457 84.57%
CYP2C9 inhibition - 0.8855 88.55%
CYP2C19 inhibition - 0.8346 83.46%
CYP2D6 inhibition - 0.9235 92.35%
CYP1A2 inhibition - 0.8479 84.79%
CYP2C8 inhibition - 0.6778 67.78%
CYP inhibitory promiscuity - 0.9696 96.96%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5560 55.60%
Eye corrosion - 0.9833 98.33%
Eye irritation - 0.9320 93.20%
Skin irritation - 0.7896 78.96%
Skin corrosion - 0.9267 92.67%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3738 37.38%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.8678 86.78%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.8602 86.02%
Acute Oral Toxicity (c) III 0.6008 60.08%
Estrogen receptor binding + 0.7766 77.66%
Androgen receptor binding + 0.7449 74.49%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.7653 76.53%
Aromatase binding + 0.6861 68.61%
PPAR gamma + 0.7508 75.08%
Honey bee toxicity - 0.7294 72.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity - 0.4521 45.21%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3837 P07711 Cathepsin L 4.67 nM
 IC50
 via Super-PRED
CHEMBL3272 O60911 Cathepsin L2 140 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2581 P07339 Cathepsin D 99.37% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.78% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.40% 90.17%
CHEMBL4072 P07858 Cathepsin B 95.19% 93.67%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.54% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.84% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.66% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.94% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 86.87% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.15% 94.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.59% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.06% 95.56%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.70% 98.33%
CHEMBL5028 O14672 ADAM10 83.54% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.48% 93.00%
CHEMBL226 P30542 Adenosine A1 receptor 82.84% 95.93%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.72% 97.21%
CHEMBL237 P41145 Kappa opioid receptor 82.22% 98.10%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.80% 96.90%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.15% 98.57%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.07% 100.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.44% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.42% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.34% 85.14%

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 74429989
LOTUS LTS0000925
wikiData Q104887562