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2-[[6-Butan-2-yl-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-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 d437eaf7-8b47-47b4-b7ba-edb88cefed7c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[6-butan-2-yl-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-methylpentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H45N5O7/c1-5-17(3)23-27(38)31-22(15-12-19-10-13-20(35)14-11-19)25(36)30-16-8-7-9-21(26(37)33-23)32-29(41)34-24(28(39)40)18(4)6-2/h10-11,13-14,17-18,21-24,35H,5-9,12,15-16H2,1-4H3,(H,30,36)(H,31,38)(H,33,37)(H,39,40)(H2,32,34,41)
InChI Key BEGARHAEPVBWAE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45N5O7
Molecular Weight 575.70 g/mol
Exact Mass 575.33189879 g/mol
Topological Polar Surface Area (TPSA) 186.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.81
H-Bond Acceptor 6
H-Bond Donor 7
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[6-Butan-2-yl-3-[2-(4-hydroxyphenyl)ethyl]-2,5,8-trioxo-1,4,7-triazacyclotridec-9-yl]carbamoylamino]-3-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 + 0.9315 93.15%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7276 72.76%
OATP2B1 inhibitior - 0.7111 71.11%
OATP1B1 inhibitior + 0.8358 83.58%
OATP1B3 inhibitior + 0.9350 93.50%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.8056 80.56%
P-glycoprotein inhibitior + 0.6839 68.39%
P-glycoprotein substrate + 0.8174 81.74%
CYP3A4 substrate + 0.6433 64.33%
CYP2C9 substrate + 0.6075 60.75%
CYP2D6 substrate - 0.8531 85.31%
CYP3A4 inhibition - 0.6598 65.98%
CYP2C9 inhibition - 0.8358 83.58%
CYP2C19 inhibition - 0.7117 71.17%
CYP2D6 inhibition - 0.9169 91.69%
CYP1A2 inhibition - 0.8859 88.59%
CYP2C8 inhibition + 0.6044 60.44%
CYP inhibitory promiscuity - 0.9048 90.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6860 68.60%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9408 94.08%
Skin irritation - 0.7860 78.60%
Skin corrosion - 0.9433 94.33%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6139 61.39%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5802 58.02%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.6607 66.07%
Acute Oral Toxicity (c) III 0.6377 63.77%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.7261 72.61%
Thyroid receptor binding + 0.5512 55.12%
Glucocorticoid receptor binding + 0.6115 61.15%
Aromatase binding + 0.5952 59.52%
PPAR gamma + 0.6203 62.03%
Honey bee toxicity - 0.8471 84.71%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.8743 87.43%

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 99.59% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.73% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.02% 97.09%
CHEMBL268 P43235 Cathepsin K 94.97% 96.85%
CHEMBL226 P30542 Adenosine A1 receptor 93.84% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.55% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.81% 93.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.31% 90.08%
CHEMBL3437 Q16853 Amine oxidase, copper containing 90.15% 94.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.76% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.64% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 87.48% 100.00%
CHEMBL4072 P07858 Cathepsin B 85.36% 93.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 84.86% 94.62%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 84.80% 97.23%
CHEMBL3202 P48147 Prolyl endopeptidase 83.54% 90.65%
CHEMBL2535 P11166 Glucose transporter 83.02% 98.75%
CHEMBL4208 P20618 Proteasome component C5 82.68% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.21% 99.17%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.00% 94.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.06% 93.00%
CHEMBL220 P22303 Acetylcholinesterase 80.99% 94.45%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.94% 99.18%
CHEMBL2514 O95665 Neurotensin receptor 2 80.80% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.32% 96.33%

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 162815806
LOTUS LTS0254637
wikiData Q103816676