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N-(7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methyl-2-(methylamino)pentanamide

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 64600676-8f6a-4999-b139-449eafc97fea
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-(7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methyl-2-(methylamino)pentanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)NC)C(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC(C)C)NC)C(C)C
InChI InChI=1S/C27H42N4O4/c1-8-18(6)22-26(33)29-14-13-19-9-11-20(12-10-19)35-24(17(4)5)23(27(34)30-22)31-25(32)21(28-7)15-16(2)3/h9-14,16-18,21-24,28H,8,15H2,1-7H3,(H,29,33)(H,30,34)(H,31,32)
InChI Key XTUMOHUXWFAFRF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42N4O4
Molecular Weight 486.60 g/mol
Exact Mass 486.32060583 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-(7-butan-2-yl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl)-4-methyl-2-(methylamino)pentanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.7182 71.82%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.4197 41.97%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8798 87.98%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9068 90.68%
BSEP inhibitior + 0.9601 96.01%
P-glycoprotein inhibitior + 0.7388 73.88%
P-glycoprotein substrate + 0.7552 75.52%
CYP3A4 substrate + 0.6117 61.17%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.7697 76.97%
CYP3A4 inhibition + 0.7235 72.35%
CYP2C9 inhibition - 0.8048 80.48%
CYP2C19 inhibition - 0.7625 76.25%
CYP2D6 inhibition - 0.8776 87.76%
CYP1A2 inhibition - 0.8001 80.01%
CYP2C8 inhibition - 0.5738 57.38%
CYP inhibitory promiscuity - 0.7669 76.69%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8211 82.11%
Carcinogenicity (trinary) Non-required 0.6125 61.25%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9647 96.47%
Skin irritation - 0.7821 78.21%
Skin corrosion - 0.9328 93.28%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7257 72.57%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5748 57.48%
skin sensitisation - 0.8650 86.50%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity + 0.5675 56.75%
Acute Oral Toxicity (c) III 0.6200 62.00%
Estrogen receptor binding + 0.7406 74.06%
Androgen receptor binding + 0.6635 66.35%
Thyroid receptor binding + 0.5443 54.43%
Glucocorticoid receptor binding + 0.6715 67.15%
Aromatase binding + 0.6258 62.58%
PPAR gamma + 0.6624 66.24%
Honey bee toxicity - 0.8119 81.19%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5949 59.49%
Fish aquatic toxicity + 0.9137 91.37%

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 98.37% 98.95%
CHEMBL3837 P07711 Cathepsin L 98.04% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 97.97% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.46% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.86% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.04% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.04% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 86.20% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.75% 90.71%
CHEMBL268 P43235 Cathepsin K 85.65% 96.85%
CHEMBL255 P29275 Adenosine A2b receptor 85.42% 98.59%
CHEMBL2996 Q05655 Protein kinase C delta 84.72% 97.79%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 84.68% 90.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.17% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.06% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.19% 97.09%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.91% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.77% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.70% 90.08%
CHEMBL4208 P20618 Proteasome component C5 82.48% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.44% 96.90%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.45% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.45% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.35% 97.14%

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.
Discaria americana

Cross-Links

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PubChem 162859196
LOTUS LTS0249195
wikiData Q105341932