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N-[4-[8-benzyl-5,20,23-tri(butan-2-yl)-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]-7-(methylamino)-5,8-dioxoisoquinoline-4-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 926df54a-3f36-49d1-b350-697aa9ead97c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[4-[8-benzyl-5,20,23-tri(butan-2-yl)-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H85N11O11/c1-13-32(8)46-57(79)65-42(26-36-21-17-16-18-22-36)53(75)64-41(25-30(4)5)54(76)66-45(31(6)7)55(77)62-35(11)50(72)67-48(34(10)15-3)58(80)69-47(33(9)14-2)56(78)63-39(52(74)68-46)23-19-20-24-61-51(73)38-29-60-28-37-44(38)43(70)27-40(59-12)49(37)71/h16-18,21-22,27-35,39,41-42,45-48,59H,13-15,19-20,23-26H2,1-12H3,(H,61,73)(H,62,77)(H,63,78)(H,64,75)(H,65,79)(H,66,76)(H,67,72)(H,68,74)(H,69,80)
InChI Key MZXLCSYPHNYTBV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H85N11O11
Molecular Weight 1112.40 g/mol
Exact Mass 1111.64300257 g/mol
Topological Polar Surface Area (TPSA) 321.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 13
H-Bond Donor 10
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4-[8-benzyl-5,20,23-tri(butan-2-yl)-17-methyl-11-(2-methylpropyl)-3,6,9,12,15,18,21,24-octaoxo-14-propan-2-yl-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]butyl]-7-(methylamino)-5,8-dioxoisoquinoline-4-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9391 93.91%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.6725 67.25%
OATP2B1 inhibitior - 0.7122 71.22%
OATP1B1 inhibitior + 0.8266 82.66%
OATP1B3 inhibitior + 0.9358 93.58%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9639 96.39%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate + 0.9024 90.24%
CYP3A4 substrate + 0.7055 70.55%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8570 85.70%
CYP3A4 inhibition + 0.6600 66.00%
CYP2C9 inhibition - 0.5926 59.26%
CYP2C19 inhibition - 0.5991 59.91%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition - 0.6922 69.22%
CYP2C8 inhibition + 0.7229 72.29%
CYP inhibitory promiscuity - 0.6350 63.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6371 63.71%
Eye corrosion - 0.9875 98.75%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9327 93.27%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7418 74.18%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.5427 54.27%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.7145 71.45%
Acute Oral Toxicity (c) III 0.6393 63.93%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.7609 76.09%
Thyroid receptor binding + 0.5475 54.75%
Glucocorticoid receptor binding + 0.6328 63.28%
Aromatase binding + 0.6616 66.16%
PPAR gamma + 0.8011 80.11%
Honey bee toxicity - 0.7310 73.10%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8409 84.09%

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 99.80% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.87% 96.09%
CHEMBL202 P00374 Dihydrofolate reductase 96.13% 89.92%
CHEMBL221 P23219 Cyclooxygenase-1 94.13% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.65% 95.56%
CHEMBL3202 P48147 Prolyl endopeptidase 92.62% 90.65%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 92.16% 90.24%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 89.21% 97.64%
CHEMBL2535 P11166 Glucose transporter 88.66% 98.75%
CHEMBL2179 P04062 Beta-glucocerebrosidase 88.30% 85.31%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.13% 96.90%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.36% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.34% 90.71%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 86.34% 95.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.94% 96.47%
CHEMBL1949 P62937 Cyclophilin A 85.44% 98.57%
CHEMBL5103 Q969S8 Histone deacetylase 10 85.38% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.33% 99.23%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.65% 91.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.13% 92.88%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.97% 95.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.96% 90.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.34% 93.03%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.24% 99.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.85% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 81.08% 94.73%
CHEMBL220 P22303 Acetylcholinesterase 80.57% 94.45%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.37% 95.64%

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 162815582
LOTUS LTS0138419
wikiData Q104172212