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(4S)-4-[(4S)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-2-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 f4256686-2f43-44e7-a9c2-b34c6fb43ef1
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (4S)-4-[(4S)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-2-bromo-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H12BrN5O2/c12-6-3-5-4(7-10(19)17-11(13)16-7)1-2-14-9(18)8(5)15-6/h3-4,7,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/t4-,7-/m0/s1
InChI Key GDKCTONCNCFKMD-FFWSUHOLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C11H12BrN5O2
Molecular Weight 326.15 g/mol
Exact Mass 325.01744 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 4
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-[(4S)-2-amino-5-oxo-1,4-dihydroimidazol-4-yl]-2-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 + 0.9875 98.75%
Caco-2 - 0.6788 67.88%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6429 64.29%
Subcellular localzation Nucleus 0.4006 40.06%
OATP2B1 inhibitior - 0.8601 86.01%
OATP1B1 inhibitior + 0.9486 94.86%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior + 0.5367 53.67%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.8111 81.11%
P-glycoprotein inhibitior - 0.9241 92.41%
P-glycoprotein substrate - 0.6083 60.83%
CYP3A4 substrate + 0.5092 50.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8245 82.45%
CYP3A4 inhibition - 0.7201 72.01%
CYP2C9 inhibition - 0.8015 80.15%
CYP2C19 inhibition - 0.6998 69.98%
CYP2D6 inhibition - 0.8387 83.87%
CYP1A2 inhibition + 0.5401 54.01%
CYP2C8 inhibition - 0.6107 61.07%
CYP inhibitory promiscuity - 0.9286 92.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7522 75.22%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9816 98.16%
Eye irritation - 0.9885 98.85%
Skin irritation - 0.7709 77.09%
Skin corrosion - 0.9171 91.71%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5154 51.54%
Micronuclear + 0.7700 77.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7149 71.49%
Acute Oral Toxicity (c) III 0.5624 56.24%
Estrogen receptor binding - 0.5746 57.46%
Androgen receptor binding + 0.6071 60.71%
Thyroid receptor binding + 0.6328 63.28%
Glucocorticoid receptor binding + 0.6427 64.27%
Aromatase binding - 0.6131 61.31%
PPAR gamma + 0.6357 63.57%
Honey bee toxicity - 0.8344 83.44%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity - 0.7904 79.04%

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
CHEMBL3137262 O60341 LSD1/CoREST complex 96.69% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 95.23% 95.93%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 94.56% 95.72%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.32% 93.40%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.10% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.62% 97.25%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.16% 96.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.57% 96.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 89.49% 88.84%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.11% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.82% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.46% 85.30%
CHEMBL3384 Q16512 Protein kinase N1 86.82% 80.71%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 86.20% 90.24%
CHEMBL2208 P49137 MAP kinase-activated protein kinase 2 85.95% 95.20%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.81% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.79% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.69% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.45% 90.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.30% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.51% 92.94%
CHEMBL4070 P19784 Casein kinase II alpha (prime) 83.29% 91.67%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.92% 83.10%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.90% 80.96%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 81.78% 86.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.43% 93.04%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.37% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 81.22% 98.59%

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 53309336
LOTUS LTS0113236
wikiData Q105006750