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N-[3-[4-[(2E)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]hexadecanamide

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 b9d9c2fc-7a1d-4376-b5c8-1fe39d752363
Taxonomy Benzenoids > Phenol ethers
IUPAC Name N-[3-[4-[(2E)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]hexadecanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H52Br2N6O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-30(42)37-18-15-20-45-31-27(34)21-25(22-28(31)35)23-29(41-44)32(43)38-19-17-26-24-39-33(36)40-26/h21-22,24,44H,2-20,23H2,1H3,(H,37,42)(H,38,43)(H3,36,39,40)/b41-29+
InChI Key KASOWCQECAIKID-MLYMZAKTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52Br2N6O4
Molecular Weight 756.60 g/mol
Exact Mass 756.23963 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 10.00
Atomic LogP (AlogP) 7.61
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 25

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-[4-[(2E)-3-[2-(2-amino-1H-imidazol-5-yl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2,6-dibromophenoxy]propyl]hexadecanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9681 96.81%
Caco-2 - 0.8556 85.56%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5296 52.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8541 85.41%
OATP1B3 inhibitior + 0.9356 93.56%
MATE1 inhibitior - 0.9609 96.09%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8558 85.58%
P-glycoprotein inhibitior + 0.7181 71.81%
P-glycoprotein substrate + 0.7372 73.72%
CYP3A4 substrate + 0.6349 63.49%
CYP2C9 substrate - 0.6145 61.45%
CYP2D6 substrate - 0.8629 86.29%
CYP3A4 inhibition - 0.6731 67.31%
CYP2C9 inhibition - 0.7146 71.46%
CYP2C19 inhibition - 0.6641 66.41%
CYP2D6 inhibition - 0.8475 84.75%
CYP1A2 inhibition - 0.7141 71.41%
CYP2C8 inhibition + 0.7542 75.42%
CYP inhibitory promiscuity - 0.8180 81.80%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7722 77.22%
Carcinogenicity (trinary) Non-required 0.5440 54.40%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9103 91.03%
Skin irritation - 0.7647 76.47%
Skin corrosion - 0.9195 91.95%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7059 70.59%
Micronuclear + 0.8100 81.00%
Hepatotoxicity + 0.5033 50.33%
skin sensitisation - 0.8247 82.47%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.8782 87.82%
Acute Oral Toxicity (c) III 0.5876 58.76%
Estrogen receptor binding + 0.7548 75.48%
Androgen receptor binding + 0.6530 65.30%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5499 54.99%
Aromatase binding + 0.6455 64.55%
PPAR gamma + 0.6273 62.73%
Honey bee toxicity - 0.8499 84.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.7369 73.69%
Fish aquatic toxicity + 0.9472 94.72%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 99.17% 99.17%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 98.57% 89.34%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 98.53% 90.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.92% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.38% 94.45%
CHEMBL325 Q13547 Histone deacetylase 1 95.52% 95.92%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.30% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 95.13% 89.63%
CHEMBL3492 P49721 Proteasome Macropain subunit 94.66% 90.24%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.28% 95.17%
CHEMBL3401 O75469 Pregnane X receptor 94.24% 94.73%
CHEMBL2535 P11166 Glucose transporter 92.86% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.59% 90.71%
CHEMBL221 P23219 Cyclooxygenase-1 92.50% 90.17%
CHEMBL2885 P07451 Carbonic anhydrase III 92.46% 87.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.04% 86.33%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.88% 92.29%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.34% 97.29%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.27% 92.88%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.17% 97.21%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 86.71% 85.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 86.63% 96.90%
CHEMBL4208 P20618 Proteasome component C5 85.42% 90.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 85.03% 92.08%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 83.61% 93.24%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.15% 95.34%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 82.50% 94.01%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.08% 86.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.78% 94.42%
CHEMBL1952 P04818 Thymidylate synthase 81.66% 93.53%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.33% 93.81%
CHEMBL1781 P11387 DNA topoisomerase I 81.31% 97.00%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.32% 96.25%

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 101827014
LOTUS LTS0186950
wikiData Q105137988