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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-dimethyloct-7-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 99fa632c-51d1-4448-a90e-cdab8a8f7f3b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids and derivatives
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-dimethyloct-7-ynamide
SMILES (Canonical) CC(CCCCC#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)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/C37H51N5O6/c1-9-10-11-13-16-25(2)35(45)42(7)32(24-28-17-14-12-15-18-28)34(44)39-26(3)36(46)40(5)27(4)37(47)41(6)31(33(38)43)23-29-19-21-30(48-8)22-20-29/h1,12,14-15,17-22,25-27,31-32H,10-11,13,16,23-24H2,2-8H3,(H2,38,43)(H,39,44)
InChI Key JAYHQHZOWYDLDQ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51N5O6
Molecular Weight 661.80 g/mol
Exact Mass 661.38393436 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 2.80
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 18

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-dimethyloct-7-ynamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9347 93.47%
Caco-2 - 0.8265 82.65%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.6345 63.45%
OATP2B1 inhibitior + 0.5750 57.50%
OATP1B1 inhibitior + 0.9043 90.43%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.8374 83.74%
P-glycoprotein inhibitior + 0.8080 80.80%
P-glycoprotein substrate + 0.8055 80.55%
CYP3A4 substrate + 0.6812 68.12%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.8165 81.65%
CYP3A4 inhibition + 0.9049 90.49%
CYP2C9 inhibition - 0.7346 73.46%
CYP2C19 inhibition - 0.6315 63.15%
CYP2D6 inhibition - 0.8380 83.80%
CYP1A2 inhibition - 0.8440 84.40%
CYP2C8 inhibition + 0.4733 47.33%
CYP inhibitory promiscuity - 0.6186 61.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7423 74.23%
Carcinogenicity (trinary) Non-required 0.5858 58.58%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9280 92.80%
Skin irritation - 0.8206 82.06%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8019 80.19%
Micronuclear + 0.7000 70.00%
Hepatotoxicity - 0.6113 61.13%
skin sensitisation - 0.9251 92.51%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7212 72.12%
Nephrotoxicity - 0.7670 76.70%
Acute Oral Toxicity (c) III 0.7473 74.73%
Estrogen receptor binding + 0.8140 81.40%
Androgen receptor binding + 0.7790 77.90%
Thyroid receptor binding + 0.6150 61.50%
Glucocorticoid receptor binding + 0.7175 71.75%
Aromatase binding + 0.6439 64.39%
PPAR gamma + 0.7408 74.08%
Honey bee toxicity - 0.8244 82.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9701 97.01%

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
CHEMBL221 P23219 Cyclooxygenase-1 99.64% 90.17%
CHEMBL2581 P07339 Cathepsin D 99.34% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.04% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.50% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 96.06% 95.50%
CHEMBL3837 P07711 Cathepsin L 95.38% 96.61%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.29% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 92.74% 90.20%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.56% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.78% 94.73%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.88% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.58% 93.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.77% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.34% 95.89%
CHEMBL2535 P11166 Glucose transporter 86.02% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 82.75% 91.19%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 81.01% 95.48%

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 73316724
LOTUS LTS0191679
wikiData Q104169351