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(2S)-N-[(2R,3S)-1-[(3S,7R,10S,13Z)-10-[(2R)-butan-2-yl]-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-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide

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 77640faa-afa2-4519-a8ce-5e66c00d3ef7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (2S)-N-[(2R,3S)-1-[(3S,7R,10S,13Z)-10-[(2R)-butan-2-yl]-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-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51N5O6/c1-8-23(3)31-35(44)38-19-17-26-22-27(15-16-29(26)47-7)48-30-18-20-42(33(30)36(45)39-31)37(46)32(24(4)9-2)40-34(43)28(41(5)6)21-25-13-11-10-12-14-25/h10-17,19,22-24,28,30-33H,8-9,18,20-21H2,1-7H3,(H,38,44)(H,39,45)(H,40,43)/b19-17-/t23-,24+,28+,30+,31+,32-,33-/m1/s1
InChI Key POEQHGHIJHCNFK-QAZKCDFQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N5O6
Molecular Weight 661.80 g/mol
Exact Mass 661.38393436 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.38
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2R,3S)-1-[(3S,7R,10S,13Z)-10-[(2R)-butan-2-yl]-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-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9463 94.63%
Caco-2 - 0.8108 81.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Mitochondria 0.5953 59.53%
OATP2B1 inhibitior + 0.7156 71.56%
OATP1B1 inhibitior + 0.8434 84.34%
OATP1B3 inhibitior + 0.9140 91.40%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9533 95.33%
P-glycoprotein inhibitior + 0.8648 86.48%
P-glycoprotein substrate + 0.8455 84.55%
CYP3A4 substrate + 0.7242 72.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7357 73.57%
CYP3A4 inhibition + 0.6719 67.19%
CYP2C9 inhibition - 0.8598 85.98%
CYP2C19 inhibition - 0.8239 82.39%
CYP2D6 inhibition - 0.8790 87.90%
CYP1A2 inhibition - 0.8592 85.92%
CYP2C8 inhibition + 0.6470 64.70%
CYP inhibitory promiscuity - 0.8067 80.67%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5895 58.95%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9402 94.02%
Skin irritation - 0.7913 79.13%
Skin corrosion - 0.9321 93.21%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7744 77.44%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6764 67.64%
skin sensitisation - 0.8928 89.28%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6514 65.14%
Acute Oral Toxicity (c) III 0.6785 67.85%
Estrogen receptor binding + 0.7671 76.71%
Androgen receptor binding + 0.6742 67.42%
Thyroid receptor binding + 0.5884 58.84%
Glucocorticoid receptor binding + 0.7783 77.83%
Aromatase binding + 0.5965 59.65%
PPAR gamma + 0.7897 78.97%
Honey bee toxicity - 0.7685 76.85%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9628 96.28%

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 99.62% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.15% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.12% 96.09%
CHEMBL4072 P07858 Cathepsin B 98.76% 93.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.07% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 94.27% 97.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.91% 99.17%
CHEMBL4208 P20618 Proteasome component C5 93.82% 90.00%
CHEMBL220 P22303 Acetylcholinesterase 92.64% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.94% 93.00%
CHEMBL1255126 O15151 Protein Mdm4 89.21% 90.20%
CHEMBL2535 P11166 Glucose transporter 89.12% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.63% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.58% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.97% 96.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.39% 86.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.29% 97.64%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.71% 89.50%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.17% 93.03%
CHEMBL204 P00734 Thrombin 86.12% 96.01%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL4588 P22894 Matrix metalloproteinase 8 84.35% 94.66%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 83.97% 98.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.16% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.08% 97.09%
CHEMBL255 P29275 Adenosine A2b receptor 80.08% 98.59%

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 mucronata

Cross-Links

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PubChem 163035182
LOTUS LTS0255757
wikiData Q105212360