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N-[1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-7-oxooctanamide

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 8fee01f7-b5db-4b0f-98f1-26a13587ddc1
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-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-7-oxooctanamide
SMILES (Canonical) CC(C)C(C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC(=O)C
SMILES (Isomeric) CC(C)C(C(=O)N(C)C(C)C(=O)N(C)C(CC1=CC=CC=C1)C(=O)N)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)CCCCC(=O)C
InChI InChI=1S/C40H66N6O7/c1-24(2)32(39(52)43(10)29(9)38(51)44(11)31(35(41)48)23-30-21-15-14-16-22-30)42-36(49)33(25(3)4)45(12)40(53)34(26(5)6)46(13)37(50)27(7)19-17-18-20-28(8)47/h14-16,21-22,24-27,29,31-34H,17-20,23H2,1-13H3,(H2,41,48)(H,42,49)
InChI Key WPASHCDGVMUZKC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H66N6O7
Molecular Weight 743.00 g/mol
Exact Mass 742.49929847 g/mol
Topological Polar Surface Area (TPSA) 171.00 Ų
XlogP 4.50
Atomic LogP (AlogP) 3.28
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 21

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[1-[[1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)-methylamino]-1-oxopropan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-N,2-dimethyl-7-oxooctanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9174 91.74%
Caco-2 - 0.8428 84.28%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5867 58.67%
OATP2B1 inhibitior + 0.7174 71.74%
OATP1B1 inhibitior + 0.9003 90.03%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.7566 75.66%
P-glycoprotein inhibitior + 0.7605 76.05%
P-glycoprotein substrate + 0.8545 85.45%
CYP3A4 substrate + 0.6457 64.57%
CYP2C9 substrate - 0.7846 78.46%
CYP2D6 substrate - 0.8287 82.87%
CYP3A4 inhibition + 0.6065 60.65%
CYP2C9 inhibition - 0.8532 85.32%
CYP2C19 inhibition - 0.7095 70.95%
CYP2D6 inhibition - 0.8889 88.89%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition - 0.7041 70.41%
CYP inhibitory promiscuity - 0.9216 92.16%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7723 77.23%
Carcinogenicity (trinary) Non-required 0.6964 69.64%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.9135 91.35%
Skin irritation - 0.8126 81.26%
Skin corrosion - 0.8966 89.66%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4440 44.40%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.5084 50.84%
skin sensitisation - 0.9151 91.51%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7587 75.87%
Nephrotoxicity - 0.7014 70.14%
Acute Oral Toxicity (c) III 0.7241 72.41%
Estrogen receptor binding + 0.7590 75.90%
Androgen receptor binding + 0.6632 66.32%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.7164 71.64%
Aromatase binding + 0.6273 62.73%
PPAR gamma + 0.7500 75.00%
Honey bee toxicity - 0.8372 83.72%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.6579 65.79%

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 99.62% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.64% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.24% 90.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.80% 99.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.82% 90.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.20% 95.56%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 87.61% 100.00%
CHEMBL2885 P07451 Carbonic anhydrase III 87.49% 87.45%
CHEMBL2514 O95665 Neurotensin receptor 2 86.86% 100.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.59% 93.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 86.55% 93.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.17% 91.11%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.82% 96.47%
CHEMBL3401 O75469 Pregnane X receptor 85.64% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.97% 100.00%
CHEMBL3837 P07711 Cathepsin L 82.79% 96.61%
CHEMBL5028 O14672 ADAM10 81.77% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.73% 95.89%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.53% 98.33%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.47% 95.50%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.19% 96.37%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.19% 96.00%

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 75181941
LOTUS LTS0203324
wikiData Q105309773