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N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-[formyl(methyl)amino]propanamide

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 e819a6ca-7380-4484-9a29-f2cdb39b0e33
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-[formyl(methyl)amino]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H41N5O7/c1-20(2)28(36-30(40)21(3)37(4)19-39)33(43)38-16-14-27-29(38)32(42)35-25(17-22-9-7-6-8-10-22)31(41)34-15-13-23-18-24(45-27)11-12-26(23)44-5/h6-13,15,18-21,25,27-29H,14,16-17H2,1-5H3,(H,34,41)(H,35,42)(H,36,40)
InChI Key DDDWNDPINMMNFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H41N5O7
Molecular Weight 619.70 g/mol
Exact Mass 619.30059866 g/mol
Topological Polar Surface Area (TPSA) 146.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.49
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-(10-benzyl-16-methoxy-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.3.1.03,7]nonadeca-1(19),13,15,17-tetraen-6-yl)-3-methyl-1-oxobutan-2-yl]-2-[formyl(methyl)amino]propanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8826 88.26%
Caco-2 - 0.7919 79.19%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7275 72.75%
OATP2B1 inhibitior + 0.7219 72.19%
OATP1B1 inhibitior + 0.8483 84.83%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9650 96.50%
P-glycoprotein inhibitior + 0.8811 88.11%
P-glycoprotein substrate + 0.8584 85.84%
CYP3A4 substrate + 0.7338 73.38%
CYP2C9 substrate - 0.7936 79.36%
CYP2D6 substrate - 0.8214 82.14%
CYP3A4 inhibition + 0.8792 87.92%
CYP2C9 inhibition - 0.7753 77.53%
CYP2C19 inhibition - 0.6288 62.88%
CYP2D6 inhibition - 0.8801 88.01%
CYP1A2 inhibition - 0.7818 78.18%
CYP2C8 inhibition + 0.6286 62.86%
CYP inhibitory promiscuity - 0.6467 64.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5425 54.25%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9449 94.49%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8211 82.11%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6427 64.27%
skin sensitisation - 0.8973 89.73%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7337 73.37%
Acute Oral Toxicity (c) III 0.6762 67.62%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.7089 70.89%
Thyroid receptor binding + 0.6569 65.69%
Glucocorticoid receptor binding + 0.7891 78.91%
Aromatase binding - 0.4882 48.82%
PPAR gamma + 0.7894 78.94%
Honey bee toxicity - 0.7887 78.87%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8503 85.03%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.41% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.25% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.52% 93.67%
CHEMBL3837 P07711 Cathepsin L 96.89% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.74% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.42% 99.17%
CHEMBL204 P00734 Thrombin 91.88% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.85% 91.11%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.76% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.87% 93.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.31% 94.45%
CHEMBL4208 P20618 Proteasome component C5 89.88% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.08% 95.89%
CHEMBL2535 P11166 Glucose transporter 89.02% 98.75%
CHEMBL1255126 O15151 Protein Mdm4 88.35% 90.20%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.07% 97.64%
CHEMBL2413 P32246 C-C chemokine receptor type 1 87.91% 89.50%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.93% 96.47%
CHEMBL5028 O14672 ADAM10 85.55% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 84.68% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 83.53% 94.66%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.47% 92.62%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.12% 90.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.89% 86.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.80% 98.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.98% 93.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Ziziphus nummularia

Cross-Links

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PubChem 162916833
LOTUS LTS0174101
wikiData Q104976267