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N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-3-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 6a37704c-e995-4030-a735-5080400da10c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-3-methyl-2-(methylamino)pentanamide
SMILES (Canonical) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)NC
SMILES (Isomeric) CCC(C)C1C(=O)NC=CC2=CC=C(C=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC4=CC=CC=C4)NC(=O)C(C(C)CC)NC
InChI InChI=1S/C35H47N5O5/c1-6-22(3)29(36-5)33(42)38-27(21-25-11-9-8-10-12-25)35(44)40-20-18-28-31(40)34(43)39-30(23(4)7-2)32(41)37-19-17-24-13-15-26(45-28)16-14-24/h8-17,19,22-23,27-31,36H,6-7,18,20-21H2,1-5H3,(H,37,41)(H,38,42)(H,39,43)
InChI Key VTDLGHFMEISLMC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H47N5O5
Molecular Weight 617.80 g/mol
Exact Mass 617.35771962 g/mol
Topological Polar Surface Area (TPSA) 129.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.03
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-[1-(10-butan-2-yl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl)-1-oxo-3-phenylpropan-2-yl]-3-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 + 0.9044 90.44%
Caco-2 - 0.8170 81.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.6465 64.65%
OATP2B1 inhibitior - 0.5633 56.33%
OATP1B1 inhibitior + 0.8475 84.75%
OATP1B3 inhibitior + 0.9101 91.01%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9881 98.81%
P-glycoprotein inhibitior + 0.8742 87.42%
P-glycoprotein substrate + 0.8318 83.18%
CYP3A4 substrate + 0.6860 68.60%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.7698 76.98%
CYP3A4 inhibition + 0.7435 74.35%
CYP2C9 inhibition - 0.8314 83.14%
CYP2C19 inhibition - 0.7946 79.46%
CYP2D6 inhibition - 0.8292 82.92%
CYP1A2 inhibition - 0.8869 88.69%
CYP2C8 inhibition + 0.5135 51.35%
CYP inhibitory promiscuity - 0.8282 82.82%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5363 53.63%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9512 95.12%
Skin irritation - 0.7980 79.80%
Skin corrosion - 0.9335 93.35%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8033 80.33%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.6976 69.76%
skin sensitisation - 0.8919 89.19%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity + 0.5277 52.77%
Acute Oral Toxicity (c) III 0.6395 63.95%
Estrogen receptor binding + 0.7269 72.69%
Androgen receptor binding + 0.6683 66.83%
Thyroid receptor binding + 0.6091 60.91%
Glucocorticoid receptor binding + 0.7353 73.53%
Aromatase binding - 0.5269 52.69%
PPAR gamma + 0.7714 77.14%
Honey bee toxicity - 0.8312 83.12%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9301 93.01%

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 99.83% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.53% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 98.03% 90.17%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 97.19% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.91% 97.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.50% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.26% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 91.71% 94.66%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.17% 97.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.73% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.42% 97.09%
CHEMBL1801 P00747 Plasminogen 86.28% 92.44%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.53% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.25% 93.03%
CHEMBL4208 P20618 Proteasome component C5 84.20% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.03% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.89% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.85% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.34% 96.47%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.98% 91.81%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.61% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.41% 94.45%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.30% 98.89%
CHEMBL2514 O95665 Neurotensin receptor 2 81.17% 100.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.12% 90.71%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.57% 95.48%
CHEMBL5028 O14672 ADAM10 80.25% 97.50%
CHEMBL4072 P07858 Cathepsin B 80.06% 93.67%

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.
Paliurus ramosissimus

Cross-Links

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PubChem 162865570
LOTUS LTS0208886
wikiData Q105292675