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N-[[2-(2-amino-1H-imidazol-5-yl)-5-oxo-6-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)-3,7-dihydro-2H-imidazo[1,2-a]imidazol-3-yl]methyl]-4-bromo-1H-pyrrole-2-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 c42257cd-44f4-4a34-bb27-3c7828b6fb04
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name N-[[2-(2-amino-1H-imidazol-5-yl)-5-oxo-6-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)-3,7-dihydro-2H-imidazo[1,2-a]imidazol-3-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H21BrN10O3/c23-9-5-12(27-6-9)18(34)28-8-14-17(13-7-29-21(24)30-13)32-22-31-16(20(36)33(14)22)11-2-4-26-19(35)15-10(11)1-3-25-15/h1,3,5-7,14,17,25,27H,2,4,8H2,(H,26,35)(H,28,34)(H,31,32)(H3,24,29,30)
InChI Key RMUSSDXMUOCMGR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H21BrN10O3
Molecular Weight 553.40 g/mol
Exact Mass 552.09815 g/mol
Topological Polar Surface Area (TPSA) 189.00 Ų
XlogP -0.60
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 7
H-Bond Donor 7
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[[2-(2-amino-1H-imidazol-5-yl)-5-oxo-6-(8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)-3,7-dihydro-2H-imidazo[1,2-a]imidazol-3-yl]methyl]-4-bromo-1H-pyrrole-2-carboxamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9499 94.99%
Caco-2 - 0.9134 91.34%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.3924 39.24%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.8983 89.83%
OATP1B3 inhibitior + 0.9387 93.87%
MATE1 inhibitior - 0.8409 84.09%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8990 89.90%
P-glycoprotein inhibitior + 0.7212 72.12%
P-glycoprotein substrate + 0.7852 78.52%
CYP3A4 substrate + 0.6729 67.29%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8609 86.09%
CYP3A4 inhibition + 0.7126 71.26%
CYP2C9 inhibition - 0.7009 70.09%
CYP2C19 inhibition - 0.6101 61.01%
CYP2D6 inhibition - 0.7986 79.86%
CYP1A2 inhibition - 0.6100 61.00%
CYP2C8 inhibition + 0.6080 60.80%
CYP inhibitory promiscuity - 0.7291 72.91%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.5569 55.69%
Eye corrosion - 0.9805 98.05%
Eye irritation - 0.9710 97.10%
Skin irritation - 0.7545 75.45%
Skin corrosion - 0.9178 91.78%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4031 40.31%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6836 68.36%
skin sensitisation - 0.8330 83.30%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9123 91.23%
Acute Oral Toxicity (c) III 0.5848 58.48%
Estrogen receptor binding + 0.6755 67.55%
Androgen receptor binding + 0.6980 69.80%
Thyroid receptor binding + 0.6667 66.67%
Glucocorticoid receptor binding + 0.6031 60.31%
Aromatase binding + 0.6395 63.95%
PPAR gamma + 0.6232 62.32%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8778 87.78%

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 98.92% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.69% 83.82%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 98.18% 96.38%
CHEMBL255 P29275 Adenosine A2b receptor 97.27% 98.59%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.72% 95.64%
CHEMBL3384 Q16512 Protein kinase N1 94.59% 80.71%
CHEMBL2535 P11166 Glucose transporter 94.52% 98.75%
CHEMBL2581 P07339 Cathepsin D 93.77% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.99% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 92.91% 95.93%
CHEMBL4208 P20618 Proteasome component C5 92.86% 90.00%
CHEMBL221 P23219 Cyclooxygenase-1 91.82% 90.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.79% 93.40%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.06% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.27% 89.34%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.56% 85.30%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.53% 90.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 88.21% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.49% 95.56%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.48% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.94% 89.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 86.49% 95.72%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.03% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.92% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.18% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.12% 95.17%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.69% 91.38%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.52% 96.77%

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 162901898
LOTUS LTS0091481
wikiData Q105241080