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3-[[2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-N-[5-(diaminomethylideneamino)pentyl]dodecanamide

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 9cb093ec-9430-4605-91de-a85dae49724f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
IUPAC Name 3-[[2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-N-[5-(diaminomethylideneamino)pentyl]dodecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H64N10O3/c1-4-5-6-7-8-9-11-16-25(22-27(42)36-17-12-10-13-19-38-30(32)33)40-23-28(43)41-26(21-24(2)3)29(44)37-18-14-15-20-39-31(34)35/h24-26,40H,4-23H2,1-3H3,(H,36,42)(H,37,44)(H,41,43)(H4,32,33,38)(H4,34,35,39)/t25?,26-/m0/s1
InChI Key ZSRGHKPCHLVJKU-AMVUTOCUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H64N10O3
Molecular Weight 624.90 g/mol
Exact Mass 624.51628594 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.74
H-Bond Acceptor 6
H-Bond Donor 8
Rotatable Bonds 28

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[[2-[[(2S)-1-[4-(diaminomethylideneamino)butylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-N-[5-(diaminomethylideneamino)pentyl]dodecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9149 91.49%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Mitochondria 0.5619 56.19%
OATP2B1 inhibitior + 0.5750 57.50%
OATP1B1 inhibitior + 0.8991 89.91%
OATP1B3 inhibitior + 0.9404 94.04%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.5869 58.69%
P-glycoprotein inhibitior + 0.7152 71.52%
P-glycoprotein substrate + 0.8701 87.01%
CYP3A4 substrate + 0.6189 61.89%
CYP2C9 substrate - 0.5973 59.73%
CYP2D6 substrate - 0.7521 75.21%
CYP3A4 inhibition - 0.9001 90.01%
CYP2C9 inhibition - 0.7629 76.29%
CYP2C19 inhibition - 0.7175 71.75%
CYP2D6 inhibition - 0.8009 80.09%
CYP1A2 inhibition - 0.8266 82.66%
CYP2C8 inhibition - 0.7448 74.48%
CYP inhibitory promiscuity - 0.9637 96.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6746 67.46%
Eye corrosion - 0.9676 96.76%
Eye irritation - 0.8982 89.82%
Skin irritation - 0.7781 77.81%
Skin corrosion - 0.9222 92.22%
Ames mutagenesis - 0.6578 65.78%
Human Ether-a-go-go-Related Gene inhibition - 0.6725 67.25%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.6115 61.15%
skin sensitisation - 0.8471 84.71%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity - 0.6111 61.11%
Mitochondrial toxicity - 0.5250 52.50%
Nephrotoxicity + 0.5998 59.98%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.6462 64.62%
Androgen receptor binding + 0.6960 69.60%
Thyroid receptor binding + 0.5730 57.30%
Glucocorticoid receptor binding + 0.5803 58.03%
Aromatase binding + 0.6122 61.22%
PPAR gamma + 0.6306 63.06%
Honey bee toxicity - 0.9289 92.89%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity + 0.7726 77.26%
Fish aquatic toxicity - 0.3752 37.52%

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 99.75% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 98.88% 89.63%
CHEMBL4040 P28482 MAP kinase ERK2 98.53% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.18% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.98% 99.17%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 96.87% 90.24%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 96.20% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.03% 91.11%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 95.74% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 95.26% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 95.11% 93.56%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.70% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 94.39% 97.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.10% 90.71%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 93.69% 92.08%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 92.57% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 92.43% 100.00%
CHEMBL5701 Q9H2K8 Serine/threonine-protein kinase TAO3 92.39% 96.67%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 92.29% 92.86%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 92.15% 92.29%
CHEMBL3837 P07711 Cathepsin L 91.23% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.13% 96.47%
CHEMBL2094135 Q96BI3 Gamma-secretase 90.78% 98.05%
CHEMBL2664 P23526 Adenosylhomocysteinase 90.67% 86.67%
CHEMBL299 P17252 Protein kinase C alpha 90.43% 98.03%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.33% 96.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 89.71% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 89.53% 85.31%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.50% 94.45%
CHEMBL4777 P25929 Neuropeptide Y receptor type 1 89.27% 96.67%
CHEMBL2885 P07451 Carbonic anhydrase III 88.19% 87.45%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 88.19% 89.33%
CHEMBL2514 O95665 Neurotensin receptor 2 87.26% 100.00%
CHEMBL240 Q12809 HERG 86.18% 89.76%
CHEMBL236 P41143 Delta opioid receptor 86.04% 99.35%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.33% 83.10%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.34% 95.71%
CHEMBL4608 P33032 Melanocortin receptor 5 84.33% 97.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.94% 96.25%
CHEMBL340 P08684 Cytochrome P450 3A4 83.63% 91.19%
CHEMBL3891 P07384 Calpain 1 83.55% 93.04%
CHEMBL1255126 O15151 Protein Mdm4 83.49% 90.20%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.44% 89.34%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 83.42% 96.28%
CHEMBL2973 O75116 Rho-associated protein kinase 2 82.59% 96.73%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.45% 89.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.33% 96.90%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.95% 98.33%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.21% 100.00%
CHEMBL3018 Q9Y5Y6 Matriptase 80.63% 98.33%
CHEMBL3401 O75469 Pregnane X receptor 80.54% 94.73%
CHEMBL4018 P49146 Neuropeptide Y receptor type 2 80.50% 98.94%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 80.10% 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 10651573
LOTUS LTS0106350
wikiData Q105382654