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N-[1-[[1-[[1-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2,4-trimethyldec-9-ynamide

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 c12f429b-836f-44e1-94cd-b26470f29ec0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
IUPAC Name N-[1-[[1-[[1-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2,4-trimethyldec-9-ynamide
SMILES (Canonical) CC(CCCCC#C)CC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N(C)C(C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N
SMILES (Isomeric) CC(CCCCC#C)CC(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)NC(C)C(=O)N(C)C(C)C(=O)N(C)C(CC2=CC=C(C=C2)OC)C(=O)N
InChI InChI=1S/C40H57N5O6/c1-10-11-12-14-17-27(2)24-28(3)38(48)45(8)35(26-31-18-15-13-16-19-31)37(47)42-29(4)39(49)43(6)30(5)40(50)44(7)34(36(41)46)25-32-20-22-33(51-9)23-21-32/h1,13,15-16,18-23,27-30,34-35H,11-12,14,17,24-26H2,2-9H3,(H2,41,46)(H,42,47)
InChI Key BRWIYXLUWTZWGU-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C40H57N5O6
Molecular Weight 703.90 g/mol
Exact Mass 703.43088455 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 5.70
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[[1-[[1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N,2,4-trimethyldec-9-ynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9541 95.41%
Caco-2 - 0.8380 83.80%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6814 68.14%
OATP2B1 inhibitior + 0.5762 57.62%
OATP1B1 inhibitior + 0.8858 88.58%
OATP1B3 inhibitior + 0.9328 93.28%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7572 75.72%
BSEP inhibitior + 0.9139 91.39%
P-glycoprotein inhibitior + 0.7901 79.01%
P-glycoprotein substrate + 0.8365 83.65%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.8165 81.65%
CYP3A4 inhibition + 0.8968 89.68%
CYP2C9 inhibition - 0.7246 72.46%
CYP2C19 inhibition - 0.6048 60.48%
CYP2D6 inhibition - 0.8470 84.70%
CYP1A2 inhibition - 0.8730 87.30%
CYP2C8 inhibition + 0.5726 57.26%
CYP inhibitory promiscuity - 0.6426 64.26%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7623 76.23%
Carcinogenicity (trinary) Non-required 0.5989 59.89%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9204 92.04%
Skin irritation - 0.8163 81.63%
Skin corrosion - 0.9311 93.11%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7707 77.07%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6345 63.45%
skin sensitisation - 0.9267 92.67%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7375 73.75%
Nephrotoxicity - 0.8563 85.63%
Acute Oral Toxicity (c) III 0.7496 74.96%
Estrogen receptor binding + 0.8229 82.29%
Androgen receptor binding + 0.7971 79.71%
Thyroid receptor binding + 0.5930 59.30%
Glucocorticoid receptor binding + 0.7378 73.78%
Aromatase binding + 0.6267 62.67%
PPAR gamma + 0.7478 74.78%
Honey bee toxicity - 0.8092 80.92%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9839 98.39%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.75% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.55% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.86% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.97% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.45% 91.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 95.40% 95.50%
CHEMBL3837 P07711 Cathepsin L 95.39% 96.61%
CHEMBL1255126 O15151 Protein Mdm4 93.60% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.21% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.81% 94.73%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 88.20% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.25% 93.00%
CHEMBL2535 P11166 Glucose transporter 87.18% 98.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.86% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.41% 91.19%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.57% 93.81%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 80.89% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10652325
LOTUS LTS0110908
wikiData Q103816960