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N-(7-benzyl-11-ethyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

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 b264cf19-40c1-4fe2-9fb5-618c930028b8
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name N-(7-benzyl-11-ethyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H49N5O5/c1-5-29-25-42-37(46)32(23-27-13-8-6-9-14-27)43-39(48)35(36(26(2)3)50-31-20-18-30(29)19-21-31)44-38(47)34-17-12-22-45(34)40(49)33(41-4)24-28-15-10-7-11-16-28/h6-11,13-16,18-21,25-26,32-36,41H,5,12,17,22-24H2,1-4H3,(H,42,46)(H,43,48)(H,44,47)
InChI Key JMSIRKMHKURDKQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H49N5O5
Molecular Weight 679.80 g/mol
Exact Mass 679.37336968 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 4.00
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(7-benzyl-11-ethyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-1-[2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9591 95.91%
Caco-2 - 0.8425 84.25%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6713 67.13%
OATP2B1 inhibitior + 0.5736 57.36%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9206 92.06%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9836 98.36%
P-glycoprotein inhibitior + 0.8659 86.59%
P-glycoprotein substrate + 0.7644 76.44%
CYP3A4 substrate + 0.7011 70.11%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7619 76.19%
CYP3A4 inhibition + 0.6265 62.65%
CYP2C9 inhibition - 0.7930 79.30%
CYP2C19 inhibition - 0.7955 79.55%
CYP2D6 inhibition - 0.8018 80.18%
CYP1A2 inhibition - 0.8507 85.07%
CYP2C8 inhibition + 0.6361 63.61%
CYP inhibitory promiscuity - 0.7170 71.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5618 56.18%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.9381 93.81%
Skin irritation - 0.7721 77.21%
Skin corrosion - 0.9268 92.68%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8521 85.21%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6084 60.84%
skin sensitisation - 0.8706 87.06%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5734 57.34%
Acute Oral Toxicity (c) III 0.6610 66.10%
Estrogen receptor binding + 0.7844 78.44%
Androgen receptor binding + 0.7213 72.13%
Thyroid receptor binding + 0.5877 58.77%
Glucocorticoid receptor binding + 0.7566 75.66%
Aromatase binding - 0.4903 49.03%
PPAR gamma + 0.8168 81.68%
Honey bee toxicity - 0.7723 77.23%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5751 57.51%
Fish aquatic toxicity + 0.9923 99.23%

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 99.68% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 99.10% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.94% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.46% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.74% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.77% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.85% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.47% 97.14%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.78% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.36% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 88.97% 91.19%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 88.33% 98.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.13% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.07% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL1907599 P05556 Integrin alpha-4/beta-1 86.70% 92.86%
CHEMBL321 P14780 Matrix metalloproteinase 9 85.42% 92.12%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.38% 96.31%
CHEMBL4644 P41968 Melanocortin receptor 3 84.25% 99.52%
CHEMBL4198 P98170 Inhibitor of apoptosis protein 3 84.20% 97.79%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.82% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.72% 86.33%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.70% 94.33%
CHEMBL4393 P39900 Matrix metalloproteinase 12 82.57% 92.22%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.24% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.24% 99.17%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.34% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.64% 96.47%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 80.59% 90.95%
CHEMBL2514 O95665 Neurotensin receptor 2 80.54% 100.00%

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.
Scutia buxifolia

Cross-Links

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PubChem 162986339
LOTUS LTS0164815
wikiData Q105131629