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[4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(tetradecanoyl)amino]-2-[[(2Z)-4-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]hexanoate

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 c9d1b07e-ba37-4357-9714-49e65fc1c613
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides
IUPAC Name [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(tetradecanoyl)amino]-2-[[(2Z)-4-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]hexanoate
SMILES (Canonical) CCCCCCCCCCCCCC(=O)N(CCCCC(C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2(COC(=C3C=CC=CC3=O)N2)C)O
SMILES (Isomeric) CCCCCCCCCCCCCC(=O)N(CCCC[C@@H](C(=O)OC(C)CC(=O)NC1CCCCN(C1=O)O)NC(=O)C2(CO/C(=C\3/C=CC=CC3=O)/N2)C)O
InChI InChI=1S/C41H65N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-25-36(49)45(53)26-19-18-23-33(43-40(52)41(3)29-55-37(44-41)31-21-15-16-24-34(31)47)39(51)56-30(2)28-35(48)42-32-22-17-20-27-46(54)38(32)50/h15-16,21,24,30,32-33,44,53-54H,4-14,17-20,22-23,25-29H2,1-3H3,(H,42,48)(H,43,52)/b37-31-/t30?,32?,33-,41?/m0/s1
InChI Key UYIUCUPIUZQEDA-XXBYKQCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H65N5O10
Molecular Weight 788.00 g/mol
Exact Mass 787.47314329 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.05
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 24

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-[(1-hydroxy-2-oxoazepan-3-yl)amino]-4-oxobutan-2-yl] (2S)-6-[hydroxy(tetradecanoyl)amino]-2-[[(2Z)-4-methyl-2-(6-oxocyclohexa-2,4-dien-1-ylidene)-1,3-oxazolidine-4-carbonyl]amino]hexanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7025 70.25%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5631 56.31%
OATP2B1 inhibitior - 0.5774 57.74%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9313 93.13%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9061 90.61%
BSEP inhibitior + 0.9362 93.62%
P-glycoprotein inhibitior + 0.7558 75.58%
P-glycoprotein substrate + 0.8034 80.34%
CYP3A4 substrate + 0.7406 74.06%
CYP2C9 substrate - 0.8099 80.99%
CYP2D6 substrate - 0.8861 88.61%
CYP3A4 inhibition - 0.6189 61.89%
CYP2C9 inhibition - 0.7290 72.90%
CYP2C19 inhibition - 0.7074 70.74%
CYP2D6 inhibition - 0.8758 87.58%
CYP1A2 inhibition - 0.7444 74.44%
CYP2C8 inhibition + 0.6158 61.58%
CYP inhibitory promiscuity - 0.7462 74.62%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.4844 48.44%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.9077 90.77%
Skin irritation - 0.7519 75.19%
Skin corrosion - 0.9130 91.30%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5799 57.99%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5007 50.07%
skin sensitisation - 0.8274 82.74%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.9513 95.13%
Acute Oral Toxicity (c) III 0.5860 58.60%
Estrogen receptor binding + 0.8249 82.49%
Androgen receptor binding + 0.7551 75.51%
Thyroid receptor binding + 0.5195 51.95%
Glucocorticoid receptor binding + 0.6822 68.22%
Aromatase binding + 0.5728 57.28%
PPAR gamma + 0.7111 71.11%
Honey bee toxicity - 0.7628 76.28%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.7489 74.89%
Fish aquatic toxicity + 0.9671 96.71%

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 99.89% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.54% 94.45%
CHEMBL4040 P28482 MAP kinase ERK2 99.32% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.90% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.37% 90.08%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.97% 99.17%
CHEMBL230 P35354 Cyclooxygenase-2 95.59% 89.63%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.50% 97.09%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 94.34% 92.88%
CHEMBL3359 P21462 Formyl peptide receptor 1 93.89% 93.56%
CHEMBL5255 O00206 Toll-like receptor 4 92.94% 92.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.87% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.03% 96.77%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.94% 96.47%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 91.86% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 91.33% 98.33%
CHEMBL221 P23219 Cyclooxygenase-1 91.20% 90.17%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.90% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.59% 99.23%
CHEMBL325 Q13547 Histone deacetylase 1 90.33% 95.92%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 89.98% 93.10%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.98% 88.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.64% 100.00%
CHEMBL3524 P56524 Histone deacetylase 4 89.50% 92.97%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.10% 95.89%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.90% 89.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.36% 96.90%
CHEMBL340 P08684 Cytochrome P450 3A4 87.70% 91.19%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.39% 95.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.06% 94.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.57% 91.24%
CHEMBL321 P14780 Matrix metalloproteinase 9 86.56% 92.12%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.28% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.21% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.79% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.10% 97.25%
CHEMBL2514 O95665 Neurotensin receptor 2 84.77% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.28% 95.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.28% 93.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.55% 93.03%
CHEMBL3837 P07711 Cathepsin L 83.50% 96.61%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.95% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.53% 91.81%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.22% 96.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.39% 96.25%

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 5747531
LOTUS LTS0167551
wikiData Q105281497