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2-[[12-Butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic 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 d9df26fc-c520-4c37-882f-7922982927a0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[[12-butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H59N7O8/c1-4-30(2)39-42(56)48-36(26-24-32-18-10-6-11-19-32)43(57)52(3)29-38(53)47-35(25-23-31-16-8-5-9-17-31)40(54)46-27-15-14-22-34(41(55)51-39)49-45(60)50-37(44(58)59)28-33-20-12-7-13-21-33/h5-13,16-21,30,34-37,39H,4,14-15,22-29H2,1-3H3,(H,46,54)(H,47,53)(H,48,56)(H,51,55)(H,58,59)(H2,49,50,60)
InChI Key ZGGULPKYNHMDEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H59N7O8
Molecular Weight 826.00 g/mol
Exact Mass 825.44251187 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 2.87
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[12-Butan-2-yl-7-methyl-2,5,8,11,14-pentaoxo-3,9-bis(2-phenylethyl)-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-3-phenylpropanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6059 60.59%
Caco-2 - 0.8732 87.32%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5444 54.44%
OATP2B1 inhibitior - 0.5730 57.30%
OATP1B1 inhibitior + 0.8216 82.16%
OATP1B3 inhibitior + 0.9281 92.81%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9518 95.18%
P-glycoprotein inhibitior + 0.7682 76.82%
P-glycoprotein substrate + 0.8235 82.35%
CYP3A4 substrate + 0.6865 68.65%
CYP2C9 substrate + 0.6092 60.92%
CYP2D6 substrate - 0.8681 86.81%
CYP3A4 inhibition - 0.6951 69.51%
CYP2C9 inhibition - 0.7382 73.82%
CYP2C19 inhibition - 0.8710 87.10%
CYP2D6 inhibition - 0.9292 92.92%
CYP1A2 inhibition - 0.9441 94.41%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.9686 96.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8000 80.00%
Carcinogenicity (trinary) Non-required 0.6274 62.74%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.7855 78.55%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6507 65.07%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5691 56.91%
skin sensitisation - 0.9004 90.04%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.6030 60.30%
Acute Oral Toxicity (c) III 0.6312 63.12%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.6910 69.10%
Thyroid receptor binding + 0.5941 59.41%
Glucocorticoid receptor binding + 0.6669 66.69%
Aromatase binding + 0.5547 55.47%
PPAR gamma + 0.7963 79.63%
Honey bee toxicity - 0.8092 80.92%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.8553 85.53%

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 99.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.65% 95.93%
CHEMBL3837 P07711 Cathepsin L 94.14% 96.61%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.08% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 93.70% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.09% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.02% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.42% 97.09%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 90.73% 92.67%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 90.27% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.69% 93.00%
CHEMBL4072 P07858 Cathepsin B 89.41% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.67% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.86% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.82% 95.56%
CHEMBL268 P43235 Cathepsin K 84.69% 96.85%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.81% 95.00%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 83.36% 87.50%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 83.34% 98.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.95% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.76% 90.08%
CHEMBL1801 P00747 Plasminogen 82.47% 92.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.93% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.70% 100.00%
CHEMBL2535 P11166 Glucose transporter 80.05% 98.75%

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 74392543
LOTUS LTS0112871
wikiData Q104202373