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(4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-3-bromo-1,5,6,7-tetrahydropyrrolo[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 68374a9c-aaaa-494f-8a2c-6f3cabf287b8
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-3-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H10BrN5O2/c12-5-3-15-8-6(5)4(1-2-14-9(8)18)7-10(19)17-11(13)16-7/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4-
InChI Key BGQVVTJSMBYUHC-DAXSKMNVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C11H10BrN5O2
Molecular Weight 324.13 g/mol
Exact Mass 323.00179 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.07
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4Z)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-3-bromo-1,5,6,7-tetrahydropyrrolo[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 + 0.9897 98.97%
Caco-2 - 0.7561 75.61%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.4298 42.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9456 94.56%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.6698 66.98%
P-glycoprotein inhibitior - 0.9317 93.17%
P-glycoprotein substrate - 0.7204 72.04%
CYP3A4 substrate - 0.5142 51.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8348 83.48%
CYP3A4 inhibition - 0.5222 52.22%
CYP2C9 inhibition - 0.7002 70.02%
CYP2C19 inhibition - 0.6182 61.82%
CYP2D6 inhibition - 0.8280 82.80%
CYP1A2 inhibition - 0.5149 51.49%
CYP2C8 inhibition - 0.8273 82.73%
CYP inhibitory promiscuity - 0.8399 83.99%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7822 78.22%
Carcinogenicity (trinary) Non-required 0.5778 57.78%
Eye corrosion - 0.9799 97.99%
Eye irritation - 0.9714 97.14%
Skin irritation - 0.7645 76.45%
Skin corrosion - 0.9153 91.53%
Ames mutagenesis - 0.5000 50.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6324 63.24%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8357 83.57%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6568 65.68%
Acute Oral Toxicity (c) III 0.5626 56.26%
Estrogen receptor binding - 0.5483 54.83%
Androgen receptor binding + 0.6101 61.01%
Thyroid receptor binding + 0.5588 55.88%
Glucocorticoid receptor binding + 0.6714 67.14%
Aromatase binding + 0.5750 57.50%
PPAR gamma + 0.7298 72.98%
Honey bee toxicity - 0.7863 78.63%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.4778 47.78%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.46% 94.45%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.37% 85.30%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.23% 91.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 93.44% 83.10%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 93.15% 80.96%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 91.81% 95.72%
CHEMBL3384 Q16512 Protein kinase N1 89.89% 80.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.09% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.30% 97.09%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.55% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.67% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.52% 94.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 85.44% 96.11%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.41% 92.88%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.30% 88.56%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.91% 88.84%
CHEMBL226 P30542 Adenosine A1 receptor 83.08% 95.93%
CHEMBL255 P29275 Adenosine A2b receptor 82.48% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 82.05% 90.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.79% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.13% 89.34%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.99% 93.99%
CHEMBL1829 O15379 Histone deacetylase 3 80.70% 95.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.61% 93.04%
CHEMBL1937 Q92769 Histone deacetylase 2 80.55% 94.75%
CHEMBL2535 P11166 Glucose transporter 80.38% 98.75%
CHEMBL1978 P11511 Cytochrome P450 19A1 80.36% 91.76%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 80.32% 86.00%

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 10592031
LOTUS LTS0034976
wikiData Q104935697