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N-(7-benzyl-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 82c6d920-aec7-495c-9156-81aa2e50a882
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-(7-benzyl-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/C38H45N5O5/c1-25(2)34-33(42-36(45)32-15-10-22-43(32)38(47)31(39-3)24-28-13-8-5-9-14-28)37(46)41-30(23-27-11-6-4-7-12-27)35(44)40-21-20-26-16-18-29(48-34)19-17-26/h4-9,11-14,16-21,25,30-34,39H,10,15,22-24H2,1-3H3,(H,40,44)(H,41,46)(H,42,45)
InChI Key OKWFLKIFQAURIN-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C38H45N5O5
Molecular Weight 651.80 g/mol
Exact Mass 651.34206955 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 3.22
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(7-benzyl-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 + 0.9026 90.26%
Caco-2 - 0.8321 83.21%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6412 64.12%
OATP2B1 inhibitior + 0.5723 57.23%
OATP1B1 inhibitior + 0.8754 87.54%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9761 97.61%
P-glycoprotein inhibitior + 0.8713 87.13%
P-glycoprotein substrate + 0.7713 77.13%
CYP3A4 substrate + 0.6970 69.70%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7817 78.17%
CYP3A4 inhibition + 0.6468 64.68%
CYP2C9 inhibition - 0.8436 84.36%
CYP2C19 inhibition - 0.8244 82.44%
CYP2D6 inhibition - 0.8104 81.04%
CYP1A2 inhibition - 0.9226 92.26%
CYP2C8 inhibition + 0.4879 48.79%
CYP inhibitory promiscuity - 0.7601 76.01%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5959 59.59%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9475 94.75%
Skin irritation - 0.7826 78.26%
Skin corrosion - 0.9337 93.37%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8815 88.15%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5959 59.59%
skin sensitisation - 0.8849 88.49%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5136 51.36%
Acute Oral Toxicity (c) III 0.6921 69.21%
Estrogen receptor binding + 0.7723 77.23%
Androgen receptor binding + 0.6771 67.71%
Thyroid receptor binding + 0.6153 61.53%
Glucocorticoid receptor binding + 0.7461 74.61%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8107 81.07%
Honey bee toxicity - 0.8221 82.21%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6551 65.51%
Fish aquatic toxicity + 0.9849 98.49%

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 99.50% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 98.86% 97.64%
CHEMBL221 P23219 Cyclooxygenase-1 97.41% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.93% 96.09%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 96.32% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.18% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.00% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 91.47% 91.19%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.53% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.85% 85.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.38% 90.08%
CHEMBL3837 P07711 Cathepsin L 88.20% 96.61%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.67% 97.09%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 84.39% 98.24%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.38% 96.47%
CHEMBL4644 P41968 Melanocortin receptor 3 84.16% 99.52%
CHEMBL230 P35354 Cyclooxygenase-2 83.88% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.73% 97.25%
CHEMBL1255126 O15151 Protein Mdm4 83.71% 90.20%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.60% 82.69%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.35% 95.50%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.25% 92.12%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.24% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.85% 99.17%
CHEMBL2514 O95665 Neurotensin receptor 2 81.97% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.92% 100.00%
CHEMBL2327 P21452 Neurokinin 2 receptor 80.79% 98.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.13% 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.
Scutia buxifolia

Cross-Links

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PubChem 3542214
LOTUS LTS0047807
wikiData Q103816201