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N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

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 b337053d-09d8-4581-b99f-0b5936345f32
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides > Aminocyclitol glycosides
IUPAC Name N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H37N5O6/c1-4-22-8-11-5-6-12(20)19(29-11)30-18-13(21)7-14(28-3)16(17(18)27)24(2)15(26)9-23-10-25/h10-14,16-19,22,27H,4-9,20-21H2,1-3H3,(H,23,25)
InChI Key HEQBQGYOPQNTBN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H37N5O6
Molecular Weight 431.50 g/mol
Exact Mass 431.27438392 g/mol
Topological Polar Surface Area (TPSA) 161.00 Ų
XlogP -2.70
Atomic LogP (AlogP) -2.51
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[4-amino-3-[3-amino-6-(ethylaminomethyl)oxan-2-yl]oxy-2-hydroxy-6-methoxycyclohexyl]-2-formamido-N-methylacetamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9064 90.64%
Caco-2 - 0.7971 79.71%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.5529 55.29%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9224 92.24%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5847 58.47%
P-glycoprotein inhibitior - 0.6160 61.60%
P-glycoprotein substrate + 0.5164 51.64%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8035 80.35%
CYP3A4 inhibition - 0.9146 91.46%
CYP2C9 inhibition - 0.8990 89.90%
CYP2C19 inhibition - 0.9273 92.73%
CYP2D6 inhibition - 0.8500 85.00%
CYP1A2 inhibition - 0.9500 95.00%
CYP2C8 inhibition + 0.4493 44.93%
CYP inhibitory promiscuity - 0.9653 96.53%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6244 62.44%
Eye corrosion - 0.9873 98.73%
Eye irritation - 0.9771 97.71%
Skin irritation - 0.7748 77.48%
Skin corrosion - 0.9355 93.55%
Ames mutagenesis - 0.6464 64.64%
Human Ether-a-go-go-Related Gene inhibition - 0.3898 38.98%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.6210 62.10%
skin sensitisation - 0.8889 88.89%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.4915 49.15%
Acute Oral Toxicity (c) III 0.6453 64.53%
Estrogen receptor binding + 0.6418 64.18%
Androgen receptor binding - 0.7149 71.49%
Thyroid receptor binding + 0.6059 60.59%
Glucocorticoid receptor binding + 0.5819 58.19%
Aromatase binding + 0.5447 54.47%
PPAR gamma + 0.5760 57.60%
Honey bee toxicity - 0.7631 76.31%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.7799 77.99%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.35% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.17% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.85% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.06% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.91% 99.17%
CHEMBL204 P00734 Thrombin 90.97% 96.01%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.51% 91.11%
CHEMBL2581 P07339 Cathepsin D 89.66% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.38% 96.77%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 89.28% 94.33%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 88.95% 91.83%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 86.91% 95.58%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.50% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.80% 95.93%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.47% 95.50%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.13% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.81% 95.56%
CHEMBL4015 P41597 C-C chemokine receptor type 2 82.70% 98.57%
CHEMBL340 P08684 Cytochrome P450 3A4 82.44% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.00% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.88% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 81.45% 92.50%
CHEMBL4072 P07858 Cathepsin B 81.29% 93.67%
CHEMBL3401 O75469 Pregnane X receptor 81.26% 94.73%
CHEMBL2664 P23526 Adenosylhomocysteinase 81.19% 86.67%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.14% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.75% 97.14%
CHEMBL5028 O14672 ADAM10 80.49% 97.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.23% 97.28%

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 13139951
LOTUS LTS0261345
wikiData Q105026979