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N-[2,4,12,15,17,25-hexamethyl-11,24-bis(2-methylpropyl)-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

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 331ccef2-3b73-4109-9bf3-11f67c8ea326
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name N-[2,4,12,15,17,25-hexamethyl-11,24-bis(2-methylpropyl)-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H68N12O12S2/c1-27(2)20-39-51(74)76-24-38(61-44(67)36-23-55-32-17-13-15-19-34(32)59-36)46(69)57-30(6)48(71)65(10)42-50(73)63(8)40(21-28(3)4)52(75)77-25-37(60-43(66)35-22-54-31-16-12-14-18-33(31)58-35)45(68)56-29(5)47(70)64(9)41(49(72)62(39)7)26-79-53(42)78-11/h12-19,22-23,27-30,37-42,53H,20-21,24-26H2,1-11H3,(H,56,68)(H,57,69)(H,60,66)(H,61,67)
InChI Key AVPJNMYQHUYADH-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C53H68N12O12S2
Molecular Weight 1129.30 g/mol
Exact Mass 1128.45210800 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 1.42
H-Bond Acceptor 18
H-Bond Donor 4
Rotatable Bonds 9

Synonyms

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NSC-526094

2D Structure

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2D Structure of N-[2,4,12,15,17,25-hexamethyl-11,24-bis(2-methylpropyl)-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-thia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6865 68.65%
Caco-2 - 0.8600 86.00%
Blood Brain Barrier - 0.8750 87.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4903 49.03%
OATP2B1 inhibitior - 0.8521 85.21%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.7400 74.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9496 94.96%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.8050 80.50%
CYP3A4 substrate + 0.7076 70.76%
CYP2C9 substrate - 0.5628 56.28%
CYP2D6 substrate - 0.8655 86.55%
CYP3A4 inhibition + 0.5843 58.43%
CYP2C9 inhibition - 0.6731 67.31%
CYP2C19 inhibition - 0.6558 65.58%
CYP2D6 inhibition - 0.8465 84.65%
CYP1A2 inhibition - 0.7107 71.07%
CYP2C8 inhibition + 0.6760 67.60%
CYP inhibitory promiscuity - 0.8483 84.83%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.6147 61.47%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.8999 89.99%
Skin irritation - 0.7711 77.11%
Skin corrosion - 0.9301 93.01%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7736 77.36%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5301 53.01%
skin sensitisation - 0.8562 85.62%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6127 61.27%
Acute Oral Toxicity (c) III 0.6188 61.88%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.7683 76.83%
Thyroid receptor binding + 0.6623 66.23%
Glucocorticoid receptor binding + 0.7115 71.15%
Aromatase binding + 0.6764 67.64%
PPAR gamma + 0.8199 81.99%
Honey bee toxicity - 0.7873 78.73%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5153 51.53%
Fish aquatic toxicity + 0.9753 97.53%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.89% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.66% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.96% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.35% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.46% 99.23%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 90.42% 88.42%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.13% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.95% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.05% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.95% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.72% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.71% 90.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.05% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 85.57% 98.59%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.79% 96.47%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.69% 98.33%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.45% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.44% 91.11%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.69% 100.00%
CHEMBL5028 O14672 ADAM10 83.51% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.37% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 83.29% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.69% 86.33%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.51% 96.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.12% 95.71%

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 437746
LOTUS LTS0235760
wikiData Q105100210