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4-(2-amino-3-methylimidazol-4-yl)-3-bromo-6,7-dihydro-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 c5632cf9-f7e7-484f-8985-3d06f136f330
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name 4-(2-amino-3-methylimidazol-4-yl)-3-bromo-6,7-dihydro-1H-pyrrolo[2,3-c]azepin-8-one
SMILES (Canonical) CN1C(=CN=C1N)C2=CCNC(=O)C3=C2C(=CN3)Br
SMILES (Isomeric) CN1C(=CN=C1N)C2=CCNC(=O)C3=C2C(=CN3)Br
InChI InChI=1S/C12H12BrN5O/c1-18-8(5-17-12(18)14)6-2-3-15-11(19)10-9(6)7(13)4-16-10/h2,4-5,16H,3H2,1H3,(H2,14,17)(H,15,19)
InChI Key OLFXKPISVRKHPL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C12H12BrN5O
Molecular Weight 322.16 g/mol
Exact Mass 321.02252 g/mol
Topological Polar Surface Area (TPSA) 88.70 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.27
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-(2-amino-3-methylimidazol-4-yl)-3-bromo-6,7-dihydro-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 + 0.9851 98.51%
Caco-2 + 0.6993 69.93%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4527 45.27%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9519 95.19%
OATP1B3 inhibitior + 0.9410 94.10%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.4648 46.48%
P-glycoprotein inhibitior - 0.9139 91.39%
P-glycoprotein substrate - 0.6205 62.05%
CYP3A4 substrate + 0.5478 54.78%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8972 89.72%
CYP3A4 inhibition - 0.6437 64.37%
CYP2C9 inhibition - 0.6842 68.42%
CYP2C19 inhibition - 0.6808 68.08%
CYP2D6 inhibition - 0.8757 87.57%
CYP1A2 inhibition + 0.6800 68.00%
CYP2C8 inhibition - 0.8103 81.03%
CYP inhibitory promiscuity - 0.7647 76.47%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7961 79.61%
Carcinogenicity (trinary) Non-required 0.5048 50.48%
Eye corrosion - 0.9789 97.89%
Eye irritation - 0.9814 98.14%
Skin irritation - 0.7630 76.30%
Skin corrosion - 0.9145 91.45%
Ames mutagenesis + 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6704 67.04%
Micronuclear + 0.9300 93.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8559 85.59%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity - 0.7434 74.34%
Acute Oral Toxicity (c) III 0.5705 57.05%
Estrogen receptor binding + 0.7833 78.33%
Androgen receptor binding + 0.5415 54.15%
Thyroid receptor binding + 0.7526 75.26%
Glucocorticoid receptor binding + 0.9090 90.90%
Aromatase binding + 0.6511 65.11%
PPAR gamma + 0.7425 74.25%
Honey bee toxicity - 0.9242 92.42%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8060 80.60%

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 97.06% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 94.23% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.82% 94.00%
CHEMBL4208 P20618 Proteasome component C5 90.77% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.77% 95.56%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.23% 85.30%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.09% 94.45%
CHEMBL2581 P07339 Cathepsin D 88.67% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.67% 93.40%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.30% 90.08%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 86.79% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.39% 93.10%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 84.71% 88.84%
CHEMBL3384 Q16512 Protein kinase N1 84.41% 80.71%
CHEMBL2535 P11166 Glucose transporter 84.13% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.67% 93.99%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.23% 91.03%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.94% 89.34%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.85% 96.39%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.67% 92.88%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.64% 93.65%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.94% 95.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.60% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.48% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.39% 88.56%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.33% 80.96%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.08% 100.00%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 80.92% 95.50%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.73% 96.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.05% 99.23%

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 162886837
LOTUS LTS0118645
wikiData Q105193955