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N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide

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 6ef93097-9710-4aa4-a184-128286fc9759
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name N-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H66N10O12/c1-28(2)24-39-45(64)53-40(25-32-14-7-6-8-15-32)46(65)51-37(19-12-22-56(68)30(4)59)43(62)49-36(18-11-21-55(67)29(3)58)42(61)50-38(20-13-23-57(69)31(5)60)44(63)54-41(47(66)52-39)26-33-27-48-35-17-10-9-16-34(33)35/h6-10,14-17,27-28,36-41,48,67-69H,11-13,18-26H2,1-5H3,(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)
InChI Key KWVCHBVONBHSCM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H66N10O12
Molecular Weight 963.10 g/mol
Exact Mass 962.48616758 g/mol
Topological Polar Surface Area (TPSA) 312.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.98
H-Bond Acceptor 12
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-[3-[5,17-bis[3-[acetyl(hydroxy)amino]propyl]-14-benzyl-8-(1H-indol-3-ylmethyl)-11-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]-N-hydroxyacetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7983 79.83%
Caco-2 - 0.8720 87.20%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5509 55.09%
OATP2B1 inhibitior - 0.5736 57.36%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9335 93.35%
MATE1 inhibitior - 0.7835 78.35%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9299 92.99%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate + 0.7213 72.13%
CYP3A4 substrate + 0.6751 67.51%
CYP2C9 substrate - 0.8092 80.92%
CYP2D6 substrate - 0.8140 81.40%
CYP3A4 inhibition - 0.5786 57.86%
CYP2C9 inhibition - 0.7045 70.45%
CYP2C19 inhibition - 0.6802 68.02%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition - 0.8498 84.98%
CYP2C8 inhibition - 0.7119 71.19%
CYP inhibitory promiscuity - 0.8439 84.39%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7000 70.00%
Carcinogenicity (trinary) Non-required 0.5000 50.00%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7671 76.71%
Skin corrosion - 0.9211 92.11%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6496 64.96%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.5716 57.16%
skin sensitisation - 0.8531 85.31%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7440 74.40%
Acute Oral Toxicity (c) III 0.6192 61.92%
Estrogen receptor binding + 0.7999 79.99%
Androgen receptor binding + 0.6844 68.44%
Thyroid receptor binding + 0.5958 59.58%
Glucocorticoid receptor binding + 0.5466 54.66%
Aromatase binding + 0.5945 59.45%
PPAR gamma + 0.7578 75.78%
Honey bee toxicity - 0.8536 85.36%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6800 68.00%
Fish aquatic toxicity + 0.8249 82.49%

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 99.47% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 98.75% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.29% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.56% 97.64%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.27% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.10% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.86% 88.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 91.20% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.67% 94.45%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.37% 83.10%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.81% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.65% 95.50%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.58% 85.31%
CHEMBL221 P23219 Cyclooxygenase-1 85.50% 90.17%
CHEMBL3401 O75469 Pregnane X receptor 84.90% 94.73%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.68% 90.71%
CHEMBL2535 P11166 Glucose transporter 84.67% 98.75%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL255 P29275 Adenosine A2b receptor 82.07% 98.59%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 81.03% 89.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.67% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.59% 89.00%
CHEMBL1293287 P14735 Insulin-degrading enzyme 80.57% 88.10%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.53% 99.17%

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 162814082
LOTUS LTS0109546
wikiData Q104170664