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4-amino-N-[1-[(5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

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 38f67b7c-fc2f-4c8a-b816-f1df460ec9d1
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name 4-amino-N-[1-[(5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H33N5O7/c1-12-16(36-23-21(31)20(30)19(26-3)13(2)35-23)8-9-18(34-12)29-11-10-17(28-24(29)33)27-22(32)14-4-6-15(25)7-5-14/h4-7,10-13,16,18-21,23,26,30-31H,8-9,25H2,1-3H3,(H,27,28,32,33)/t12-,13-,16+,18?,19-,20+,21-,23-/m1/s1
InChI Key HJFXGPLQIPLHSS-WWYYRNKXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H33N5O7
Molecular Weight 503.50 g/mol
Exact Mass 503.23799841 g/mol
Topological Polar Surface Area (TPSA) 168.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.22
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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DTXSID40982134
4-Amino-N-[1-(5-{[4,6-dideoxy-4-(methylamino)hexopyranosyl]oxy}-6-methyloxan-2-yl)-2-hydroxypyrimidin-4(1H)-ylidene]benzamide
4-Amino-N-{1-[(5S,6R)-5-{[4,6-dideoxy-4-(methylamino)-alpha-D-glucopyranosyl]oxy}-6-methyloxan-2-yl]-2-hydroxypyrimidin-4(1H)-ylidene}benzamide

2D Structure

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2D Structure of 4-amino-N-[1-[(5S,6R)-5-[(2R,3R,4S,5S,6R)-3,4-dihydroxy-6-methyl-5-(methylamino)oxan-2-yl]oxy-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl]benzamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.8360 83.60%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3722 37.22%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.9213 92.13%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8072 80.72%
BSEP inhibitior + 0.7468 74.68%
P-glycoprotein inhibitior + 0.6362 63.62%
P-glycoprotein substrate + 0.5176 51.76%
CYP3A4 substrate + 0.6326 63.26%
CYP2C9 substrate - 0.6083 60.83%
CYP2D6 substrate - 0.8452 84.52%
CYP3A4 inhibition - 0.7907 79.07%
CYP2C9 inhibition - 0.7016 70.16%
CYP2C19 inhibition - 0.7112 71.12%
CYP2D6 inhibition - 0.9194 91.94%
CYP1A2 inhibition - 0.8845 88.45%
CYP2C8 inhibition + 0.4756 47.56%
CYP inhibitory promiscuity - 0.9355 93.55%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Non-required 0.6110 61.10%
Eye corrosion - 0.9859 98.59%
Eye irritation - 0.9678 96.78%
Skin irritation - 0.7914 79.14%
Skin corrosion - 0.9376 93.76%
Ames mutagenesis - 0.7107 71.07%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.6521 65.21%
skin sensitisation - 0.8843 88.43%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity + 0.7511 75.11%
Acute Oral Toxicity (c) III 0.6962 69.62%
Estrogen receptor binding + 0.7480 74.80%
Androgen receptor binding + 0.7948 79.48%
Thyroid receptor binding + 0.6192 61.92%
Glucocorticoid receptor binding + 0.6765 67.65%
Aromatase binding + 0.6376 63.76%
PPAR gamma + 0.7149 71.49%
Honey bee toxicity - 0.8750 87.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity - 0.5107 51.07%

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 96.08% 83.82%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.31% 81.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.92% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.93% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.79% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.41% 95.89%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 89.88% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.30% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.30% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.75% 99.17%
CHEMBL3401 O75469 Pregnane X receptor 87.68% 94.73%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 86.58% 87.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.42% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.74% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.36% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 82.47% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.13% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 81.68% 93.10%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 81.24% 91.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.97% 96.90%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.60% 97.36%

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 191715
LOTUS LTS0021753
wikiData Q82968774