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(4E)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-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 497c8b56-e562-48af-a270-4b73d19a83f5
Taxonomy Organoheterocyclic compounds > Pyrroloazepines
IUPAC Name (4E)-4-(2-amino-5-oxo-1H-imidazol-4-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6+
InChI Key JYRJOQGKGMHTOO-SOFGYWHQSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C11H11N5O2
Molecular Weight 245.24 g/mol
Exact Mass 245.09127461 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP -1.20
Atomic LogP (AlogP) -0.70
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 0

Synonyms

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Dbha-SKF
125118-55-0
SKF 108753
SK&F 108753
SCHEMBL4303192
CHEMBL1221876
K00230

2D Structure

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2D Structure of (4E)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-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 + 0.9873 98.73%
Caco-2 - 0.6014 60.14%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability + 0.6857 68.57%
Subcellular localzation Mitochondria 0.4871 48.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9639 96.39%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.6000 60.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8367 83.67%
P-glycoprotein inhibitior - 0.9441 94.41%
P-glycoprotein substrate - 0.7659 76.59%
CYP3A4 substrate - 0.5388 53.88%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8333 83.33%
CYP3A4 inhibition - 0.7560 75.60%
CYP2C9 inhibition - 0.7556 75.56%
CYP2C19 inhibition - 0.6633 66.33%
CYP2D6 inhibition - 0.8343 83.43%
CYP1A2 inhibition - 0.5219 52.19%
CYP2C8 inhibition - 0.8937 89.37%
CYP inhibitory promiscuity - 0.8794 87.94%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5876 58.76%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9921 99.21%
Skin irritation - 0.7729 77.29%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6896 68.96%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.5712 57.12%
Acute Oral Toxicity (c) III 0.5685 56.85%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.5723 57.23%
Thyroid receptor binding + 0.6159 61.59%
Glucocorticoid receptor binding + 0.7271 72.71%
Aromatase binding + 0.7352 73.52%
PPAR gamma - 0.5577 55.77%
Honey bee toxicity - 0.8621 86.21%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.7796 77.96%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL4040 P28482 MAP kinase ERK2 824 nM
 IC50
 via Super-PRED
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 725 nM
 IC50
 via Super-PRED
CHEMBL2527 O96017 Serine/threonine-protein kinase Chk2 183 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.78% 85.30%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.48% 91.11%
CHEMBL3384 Q16512 Protein kinase N1 90.28% 80.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.03% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.65% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.80% 97.09%
CHEMBL2581 P07339 Cathepsin D 87.41% 98.95%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 87.04% 95.72%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.03% 94.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 84.51% 82.86%
CHEMBL4208 P20618 Proteasome component C5 84.25% 90.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.16% 94.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.47% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.17% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 82.08% 90.17%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 81.22% 80.96%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.19% 96.67%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.78% 92.88%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.48% 95.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.44% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 80.33% 95.93%

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 135451582
LOTUS LTS0105892
wikiData Q105137171