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(2S)-N-[(2S)-1-[(7S,10S,13Z)-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]-N,3-dimethyl-2-(methylamino)butanamide

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 0616c17d-06cf-4efb-ae81-80c298fbd620
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S)-N-[(2S)-1-[(7S,10S,13Z)-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]-N,3-dimethyl-2-(methylamino)butanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H47N5O5/c1-7-23(4)30-32(41)37-19-17-24-13-15-26(16-14-24)45-28-18-20-40(31(28)33(42)38-30)34(43)27(21-25-11-9-8-10-12-25)39(6)35(44)29(36-5)22(2)3/h8-17,19,22-23,27-31,36H,7,18,20-21H2,1-6H3,(H,37,41)(H,38,42)/b19-17-/t23?,27-,28?,29-,30-,31-/m0/s1
InChI Key HNXSZBLOFKQSRI-HRIDFCPCSA-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) 120.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.98
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-N-[(2S)-1-[(7S,10S,13Z)-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]-N,3-dimethyl-2-(methylamino)butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9468 94.68%
Caco-2 - 0.7681 76.81%
Blood Brain Barrier - 0.7000 70.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6633 66.33%
OATP2B1 inhibitior - 0.5679 56.79%
OATP1B1 inhibitior + 0.8408 84.08%
OATP1B3 inhibitior + 0.9105 91.05%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9764 97.64%
P-glycoprotein inhibitior + 0.8912 89.12%
P-glycoprotein substrate + 0.8297 82.97%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.7968 79.68%
CYP2D6 substrate - 0.7605 76.05%
CYP3A4 inhibition + 0.6904 69.04%
CYP2C9 inhibition - 0.8164 81.64%
CYP2C19 inhibition - 0.7553 75.53%
CYP2D6 inhibition - 0.8746 87.46%
CYP1A2 inhibition - 0.8955 89.55%
CYP2C8 inhibition + 0.5386 53.86%
CYP inhibitory promiscuity - 0.8345 83.45%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.5816 58.16%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9534 95.34%
Skin irritation - 0.7925 79.25%
Skin corrosion - 0.9275 92.75%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8419 84.19%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7026 70.26%
skin sensitisation - 0.8892 88.92%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6383 63.83%
Acute Oral Toxicity (c) III 0.6675 66.75%
Estrogen receptor binding + 0.7324 73.24%
Androgen receptor binding + 0.6893 68.93%
Thyroid receptor binding + 0.6223 62.23%
Glucocorticoid receptor binding + 0.7682 76.82%
Aromatase binding - 0.5410 54.10%
PPAR gamma + 0.7541 75.41%
Honey bee toxicity - 0.7880 78.80%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9769 97.69%

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 99.73% 98.95%
CHEMBL4072 P07858 Cathepsin B 99.40% 93.67%
CHEMBL3837 P07711 Cathepsin L 98.90% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.55% 90.17%
CHEMBL204 P00734 Thrombin 93.98% 96.01%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.48% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 90.18% 94.66%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.89% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.98% 90.08%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 88.45% 98.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.91% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.31% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.33% 97.09%
CHEMBL4208 P20618 Proteasome component C5 86.25% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.06% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.23% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.84% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.60% 91.19%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.52% 93.03%
CHEMBL255 P29275 Adenosine A2b receptor 82.06% 98.59%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.96% 93.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.00% 95.83%

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.
There are no matching plants.

Cross-Links

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PubChem 163034971
LOTUS LTS0161431
wikiData Q105031110