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2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4-hydroxy-2-methyl-6-oxo-6-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]hexan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

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 0e43de04-e3e9-4db2-a0e1-0c0b8c12f118
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4-hydroxy-2-methyl-6-oxo-6-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]hexan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILES (Canonical) CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(C(C(C)C)NC(=O)C1C(NC(=O)CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C(=O)O)N)C)O)O)N)N)N)N
SMILES (Isomeric) CCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCCCCCCC(CCNC(=O)CC(C(C(C)C)NC(=O)C1C(NC(=O)CC(C(=O)NC(C(=O)N1)CC(=O)N)NC(=O)C(CC2=CN=CN2)NC(=O)CC(C(=O)O)N)C)O)O)N)N)N)N
InChI InChI=1S/C69H129N15O12/c1-5-6-19-28-48(70)29-20-11-7-12-21-30-49(71)31-22-13-8-14-23-32-50(72)33-24-15-9-16-25-34-51(73)35-26-17-10-18-27-36-53(85)37-38-77-60(88)43-58(86)63(46(2)3)83-68(94)64-47(4)79-62(90)42-57(66(92)81-56(41-59(75)87)67(93)84-64)82-65(91)55(39-52-44-76-45-78-52)80-61(89)40-54(74)69(95)96/h44-51,53-58,63-64,85-86H,5-43,70-74H2,1-4H3,(H2,75,87)(H,76,78)(H,77,88)(H,79,90)(H,80,89)(H,81,92)(H,82,91)(H,83,94)(H,84,93)(H,95,96)
InChI Key DZSJXBQAXBOADW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C69H129N15O12
Molecular Weight 1360.90 g/mol
Exact Mass 1359.99451461 g/mol
Topological Polar Surface Area (TPSA) 483.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 4.05
H-Bond Acceptor 17
H-Bond Donor 17
Rotatable Bonds 55

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-amino-4-[[1-[[6-(2-amino-2-oxoethyl)-3-[[4-hydroxy-2-methyl-6-oxo-6-[(11,19,27,35-tetraamino-3-hydroxytetracontyl)amino]hexan-3-yl]carbamoyl]-2-methyl-5,8,11-trioxo-1,4,7-triazacycloundec-9-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8712 87.12%
Caco-2 - 0.8590 85.90%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.4101 41.01%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.8095 80.95%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.8809 88.09%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9489 94.89%
P-glycoprotein inhibitior + 0.7410 74.10%
P-glycoprotein substrate + 0.8757 87.57%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8325 83.25%
CYP3A4 inhibition - 0.7310 73.10%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.9000 90.00%
CYP2D6 inhibition - 0.9231 92.31%
CYP1A2 inhibition - 0.9109 91.09%
CYP2C8 inhibition + 0.7702 77.02%
CYP inhibitory promiscuity - 0.9336 93.36%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6264 62.64%
Eye corrosion - 0.9877 98.77%
Eye irritation - 0.8973 89.73%
Skin irritation - 0.7858 78.58%
Skin corrosion - 0.9291 92.91%
Ames mutagenesis - 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6471 64.71%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8632 86.32%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7871 78.71%
Acute Oral Toxicity (c) III 0.6463 64.63%
Estrogen receptor binding + 0.7306 73.06%
Androgen receptor binding + 0.7078 70.78%
Thyroid receptor binding + 0.5835 58.35%
Glucocorticoid receptor binding + 0.5990 59.90%
Aromatase binding + 0.7041 70.41%
PPAR gamma + 0.7333 73.33%
Honey bee toxicity - 0.7231 72.31%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5449 54.49%
Fish aquatic toxicity + 0.7125 71.25%

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 99.90% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.67% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.15% 96.09%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 99.12% 97.23%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 98.01% 94.55%
CHEMBL236 P41143 Delta opioid receptor 97.47% 99.35%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 96.85% 88.42%
CHEMBL4801 P29466 Caspase-1 96.74% 96.85%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.74% 90.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.03% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.90% 90.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.85% 91.11%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.84% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 95.52% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 95.39% 90.20%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.91% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 94.87% 93.56%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 94.74% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.29% 95.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 92.24% 98.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.99% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 91.55% 100.00%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.97% 92.29%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.35% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 90.03% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.21% 99.23%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.94% 95.56%
CHEMBL2514 O95665 Neurotensin receptor 2 88.81% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 88.66% 98.59%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.52% 89.34%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.78% 91.38%
CHEMBL4588 P22894 Matrix metalloproteinase 8 87.45% 94.66%
CHEMBL2094135 Q96BI3 Gamma-secretase 87.31% 98.05%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.21% 97.29%
CHEMBL5028 O14672 ADAM10 85.73% 97.50%
CHEMBL233 P35372 Mu opioid receptor 85.71% 97.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.32% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.80% 93.00%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 84.39% 98.94%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.84% 89.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.54% 97.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.28% 96.33%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 81.72% 96.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.67% 90.17%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 81.58% 89.33%
CHEMBL2327 P21452 Neurokinin 2 receptor 81.36% 98.89%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.84% 91.81%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.63% 100.00%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 80.58% 98.24%
CHEMBL2535 P11166 Glucose transporter 80.32% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 80.27% 88.56%
CHEMBL4302 P08183 P-glycoprotein 1 80.08% 92.98%

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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Cross-Links

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PubChem 146684682
LOTUS LTS0177477
wikiData Q104991979