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(4S)-4-(2-amino-1H-imidazol-5-yl)-3-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one

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 99490337-5102-4e1e-b514-b5e114ca308b
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (4S)-4-(2-amino-1H-imidazol-5-yl)-3-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12BrN5O/c12-6-3-15-9-8(6)5(1-2-14-10(9)18)7-4-16-11(13)17-7/h3-5,15H,1-2H2,(H,14,18)(H3,13,16,17)/t5-/m1/s1
InChI Key GUEAIKUGJDAITI-RXMQYKEDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12BrN5O
Molecular Weight 310.15 g/mol
Exact Mass 309.02252 g/mol
Topological Polar Surface Area (TPSA) 99.60 Ų
XlogP 0.70
Atomic LogP (AlogP) 1.35
H-Bond Acceptor 3
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4S)-4-(2-amino-1H-imidazol-5-yl)-3-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9912 99.12%
Caco-2 - 0.6094 60.94%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Nucleus 0.5206 52.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9485 94.85%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.7262 72.62%
P-glycoprotein inhibitior - 0.9371 93.71%
P-glycoprotein substrate - 0.7609 76.09%
CYP3A4 substrate - 0.5288 52.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8643 86.43%
CYP3A4 inhibition - 0.6484 64.84%
CYP2C9 inhibition - 0.7987 79.87%
CYP2C19 inhibition - 0.6775 67.75%
CYP2D6 inhibition - 0.8138 81.38%
CYP1A2 inhibition + 0.5991 59.91%
CYP2C8 inhibition - 0.7713 77.13%
CYP inhibitory promiscuity - 0.8163 81.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7922 79.22%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9835 98.35%
Eye irritation - 0.9893 98.93%
Skin irritation - 0.7612 76.12%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5280 52.80%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8715 87.15%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.8599 85.99%
Acute Oral Toxicity (c) III 0.5747 57.47%
Estrogen receptor binding + 0.6161 61.61%
Androgen receptor binding + 0.5289 52.89%
Thyroid receptor binding + 0.6749 67.49%
Glucocorticoid receptor binding - 0.4870 48.70%
Aromatase binding + 0.6141 61.41%
PPAR gamma + 0.6579 65.79%
Honey bee toxicity - 0.8316 83.16%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity - 0.7150 71.50%

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
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 96.74% 85.30%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.73% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.93% 94.75%
CHEMBL325 Q13547 Histone deacetylase 1 93.92% 95.92%
CHEMBL1829 O15379 Histone deacetylase 3 93.74% 95.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.33% 89.34%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.47% 90.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.01% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 89.84% 92.94%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.73% 88.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.41% 92.88%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 89.06% 96.11%
CHEMBL228 P31645 Serotonin transporter 89.01% 95.51%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 88.86% 86.00%
CHEMBL3038469 P24941 CDK2/Cyclin A 88.41% 91.38%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 88.25% 88.84%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.02% 91.11%
CHEMBL308 P06493 Cyclin-dependent kinase 1 87.25% 91.73%
CHEMBL3384 Q16512 Protein kinase N1 86.70% 80.71%
CHEMBL4040 P28482 MAP kinase ERK2 86.53% 83.82%
CHEMBL221 P23219 Cyclooxygenase-1 85.81% 90.17%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 85.39% 95.20%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.28% 95.89%
CHEMBL284 P27487 Dipeptidyl peptidase IV 85.22% 95.69%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.90% 91.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.86% 99.23%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 83.32% 83.10%
CHEMBL2535 P11166 Glucose transporter 82.82% 98.75%
CHEMBL2243 O00519 Anandamide amidohydrolase 82.24% 97.53%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.51% 80.96%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.38% 96.00%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 80.80% 97.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.79% 93.03%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.54% 94.00%

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 162947948
LOTUS LTS0144348
wikiData Q105020048