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N-[3-(2-amino-1H-imidazol-5-yl)propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

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 1ac2b475-9296-454b-9430-b897d1f67447
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Aminoimidazoles
IUPAC Name N-[3-(2-amino-1H-imidazol-5-yl)propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C16H19Br2N5O4/c1-26-12-9(17)5-16(13(24)11(12)18)6-10(23-27-16)14(25)20-4-2-3-8-7-21-15(19)22-8/h5,7,13,24H,2-4,6H2,1H3,(H,20,25)(H3,19,21,22)
InChI Key ZSZRBAQVYFYMTR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C16H19Br2N5O4
Molecular Weight 505.20 g/mol
Exact Mass 504.97833 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 1.46
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[3-(2-amino-1H-imidazol-5-yl)propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9604 96.04%
Caco-2 - 0.7915 79.15%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.4302 43.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8976 89.76%
OATP1B3 inhibitior + 0.9391 93.91%
MATE1 inhibitior - 0.8209 82.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.5364 53.64%
P-glycoprotein inhibitior - 0.7536 75.36%
P-glycoprotein substrate + 0.8048 80.48%
CYP3A4 substrate + 0.6561 65.61%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.8483 84.83%
CYP3A4 inhibition - 0.8472 84.72%
CYP2C9 inhibition - 0.7096 70.96%
CYP2C19 inhibition - 0.6694 66.94%
CYP2D6 inhibition - 0.8607 86.07%
CYP1A2 inhibition - 0.6912 69.12%
CYP2C8 inhibition + 0.5433 54.33%
CYP inhibitory promiscuity - 0.8086 80.86%
UGT catelyzed - 0.6841 68.41%
Carcinogenicity (binary) - 0.8032 80.32%
Carcinogenicity (trinary) Non-required 0.4549 45.49%
Eye corrosion - 0.9794 97.94%
Eye irritation - 0.9547 95.47%
Skin irritation - 0.7566 75.66%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6399 63.99%
Micronuclear + 0.7700 77.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8128 81.28%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7868 78.68%
Acute Oral Toxicity (c) III 0.5650 56.50%
Estrogen receptor binding + 0.5656 56.56%
Androgen receptor binding - 0.5058 50.58%
Thyroid receptor binding + 0.7513 75.13%
Glucocorticoid receptor binding + 0.5678 56.78%
Aromatase binding + 0.5754 57.54%
PPAR gamma + 0.6819 68.19%
Honey bee toxicity - 0.8637 86.37%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity - 0.5736 57.36%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.99% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.10% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 93.62% 94.73%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.78% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.93% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 90.04% 94.75%
CHEMBL221 P23219 Cyclooxygenase-1 89.00% 90.17%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.31% 89.67%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.01% 91.07%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.98% 95.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.98% 95.56%
CHEMBL2581 P07339 Cathepsin D 87.61% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 87.18% 97.53%
CHEMBL2535 P11166 Glucose transporter 87.18% 98.75%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.55% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.44% 97.09%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 84.16% 85.49%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.98% 100.00%
CHEMBL4208 P20618 Proteasome component C5 83.77% 90.00%
CHEMBL226 P30542 Adenosine A1 receptor 83.63% 95.93%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.47% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.42% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL5028 O14672 ADAM10 81.92% 97.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.65% 95.89%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 81.06% 95.52%

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 23424586
LOTUS LTS0031087
wikiData Q105382805