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4-[[2-[1-Acetyloxy-3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic 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 ed9f4801-2986-4474-b5d4-9c4c52140755
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 4-[[2-[1-acetyloxy-3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H63N5O10S/c1-9-13-36(50)56-24-47(41(53)37(26(5)10-2)45-39(52)33-14-11-12-19-46(33)8)34(25(3)4)22-35(57-28(7)48)40-44-32(23-58-40)38(51)43-30(20-27(6)42(54)55)21-29-15-17-31(49)18-16-29/h15-18,23,25-27,30,33-35,37,49H,9-14,19-22,24H2,1-8H3,(H,43,51)(H,45,52)(H,54,55)
InChI Key HWCIETDQUHYHGQ-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H63N5O10S
Molecular Weight 830.00 g/mol
Exact Mass 829.42956440 g/mol
Topological Polar Surface Area (TPSA) 233.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.46
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 22

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[[2-[1-Acetyloxy-3-[butanoyloxymethyl-[3-methyl-2-[(1-methylpiperidine-2-carbonyl)amino]pentanoyl]amino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-(4-hydroxyphenyl)-2-methylpentanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8030 80.30%
Caco-2 - 0.8541 85.41%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5324 53.24%
OATP2B1 inhibitior - 0.8507 85.07%
OATP1B1 inhibitior + 0.8200 82.00%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.8618 86.18%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9243 92.43%
P-glycoprotein inhibitior + 0.7628 76.28%
P-glycoprotein substrate + 0.8411 84.11%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 0.7875 78.75%
CYP2D6 substrate - 0.8028 80.28%
CYP3A4 inhibition + 0.5855 58.55%
CYP2C9 inhibition - 0.7681 76.81%
CYP2C19 inhibition - 0.6430 64.30%
CYP2D6 inhibition - 0.8193 81.93%
CYP1A2 inhibition - 0.8574 85.74%
CYP2C8 inhibition + 0.7539 75.39%
CYP inhibitory promiscuity - 0.6769 67.69%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5917 59.17%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9127 91.27%
Skin irritation - 0.7803 78.03%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4719 47.19%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.6052 60.52%
skin sensitisation - 0.8752 87.52%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8745 87.45%
Acute Oral Toxicity (c) III 0.6413 64.13%
Estrogen receptor binding + 0.8648 86.48%
Androgen receptor binding + 0.7025 70.25%
Thyroid receptor binding + 0.6005 60.05%
Glucocorticoid receptor binding + 0.7345 73.45%
Aromatase binding + 0.6368 63.68%
PPAR gamma + 0.7974 79.74%
Honey bee toxicity - 0.7250 72.50%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9489 94.89%

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 99.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.69% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.22% 93.10%
CHEMBL4072 P07858 Cathepsin B 97.92% 93.67%
CHEMBL221 P23219 Cyclooxygenase-1 96.39% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 95.84% 91.19%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 95.33% 92.68%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.32% 97.25%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 95.25% 95.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.26% 93.56%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 93.38% 95.34%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.34% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.87% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.68% 85.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.92% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.13% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.92% 100.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.98% 97.50%
CHEMBL3837 P07711 Cathepsin L 85.74% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 85.71% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.52% 96.90%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.42% 100.00%
CHEMBL240 Q12809 HERG 85.07% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.97% 94.45%
CHEMBL2535 P11166 Glucose transporter 84.87% 98.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.67% 97.64%
CHEMBL268 P43235 Cathepsin K 84.38% 96.85%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.23% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.80% 99.23%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 83.38% 95.39%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.82% 98.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.12% 92.62%

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 9918949
LOTUS LTS0140888
wikiData Q105034591