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(2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-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-(methylamino)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 b16cb66b-4865-48e2-92d9-8a6a97496a6d
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-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-(methylamino)propanamide
SMILES (Canonical) CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)NC=CC3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)NC
SMILES (Isomeric) C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CC[C@H]2[C@H]1C(=O)N[C@H](C(=O)N/C=C\C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC
InChI InChI=1S/C32H41N5O6/c1-19(2)27(36-29(38)20(3)33-4)32(41)37-16-14-26-28(37)31(40)35-24(17-21-9-7-6-8-10-21)30(39)34-15-13-22-18-23(43-26)11-12-25(22)42-5/h6-13,15,18-20,24,26-28,33H,14,16-17H2,1-5H3,(H,34,39)(H,35,40)(H,36,38)/b15-13-/t20-,24-,26-,27-,28-/m0/s1
InChI Key ZAVCUVYFGQXSRX-FZIJLZBSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41N5O6
Molecular Weight 591.70 g/mol
Exact Mass 591.30568404 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.62
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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AKOS040746180

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[(3S,7S,10S,13Z)-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-(methylamino)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 - 0.7888 78.88%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7275 72.75%
OATP2B1 inhibitior + 0.7179 71.79%
OATP1B1 inhibitior + 0.8646 86.46%
OATP1B3 inhibitior + 0.9235 92.35%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9313 93.13%
P-glycoprotein inhibitior + 0.8835 88.35%
P-glycoprotein substrate + 0.8535 85.35%
CYP3A4 substrate + 0.7191 71.91%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.7698 76.98%
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 + 0.6100 61.00%
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 - 0.9572 95.72%
Skin irritation - 0.8048 80.48%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8911 89.11%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.6552 65.52%
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 - 0.7244 72.44%
Acute Oral Toxicity (c) III 0.6762 67.62%
Estrogen receptor binding + 0.7347 73.47%
Androgen receptor binding + 0.6781 67.81%
Thyroid receptor binding + 0.6604 66.04%
Glucocorticoid receptor binding + 0.7818 78.18%
Aromatase binding - 0.5440 54.40%
PPAR gamma + 0.7730 77.30%
Honey bee toxicity - 0.8081 80.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5651 56.51%
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 99.57% 85.14%
CHEMBL2581 P07339 Cathepsin D 99.22% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.43% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.91% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.94% 97.14%
CHEMBL4072 P07858 Cathepsin B 91.35% 93.67%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.05% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.59% 99.17%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.38% 94.66%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.18% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.08% 91.11%
CHEMBL2535 P11166 Glucose transporter 89.46% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.35% 89.50%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.90% 97.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.78% 93.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.73% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.50% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.36% 98.33%
CHEMBL3837 P07711 Cathepsin L 83.84% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 83.40% 90.20%
CHEMBL5028 O14672 ADAM10 82.92% 97.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.67% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.94% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.50% 90.71%

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
Ziziphus xylopyrus

Cross-Links

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PubChem 101798848
LOTUS LTS0065764
wikiData Q105370168