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2,2-Dimethyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione

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 18a5f34b-a1d1-44e4-aaa1-b1d457601b96
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters
IUPAC Name 2,2-dimethyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H20N4O4/c1-22(2)21(30)27-16-10-6-4-8-14(16)23(20(27)25-22)11-17(19(29)31-23)26-12-24-15-9-5-3-7-13(15)18(26)28/h3-10,12,17,20,25H,11H2,1-2H3
InChI Key GQSYDJOTXRRVIS-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20N4O4
Molecular Weight 416.40 g/mol
Exact Mass 416.14845513 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.83
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,2-Dimethyl-3'-(4-oxoquinazolin-3-yl)spiro[3,3a-dihydroimidazo[1,2-a]indole-4,5'-oxolane]-1,2'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9817 98.17%
Caco-2 - 0.6924 69.24%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Lysosomes 0.4890 48.90%
OATP2B1 inhibitior - 0.7154 71.54%
OATP1B1 inhibitior + 0.8975 89.75%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8739 87.39%
BSEP inhibitior + 0.9488 94.88%
P-glycoprotein inhibitior + 0.7126 71.26%
P-glycoprotein substrate + 0.5074 50.74%
CYP3A4 substrate + 0.6756 67.56%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.8743 87.43%
CYP3A4 inhibition - 0.7245 72.45%
CYP2C9 inhibition + 0.5633 56.33%
CYP2C19 inhibition - 0.5418 54.18%
CYP2D6 inhibition - 0.8512 85.12%
CYP1A2 inhibition - 0.6336 63.36%
CYP2C8 inhibition + 0.4464 44.64%
CYP inhibitory promiscuity - 0.6172 61.72%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.5674 56.74%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9869 98.69%
Skin irritation - 0.8212 82.12%
Skin corrosion - 0.9487 94.87%
Ames mutagenesis + 0.5630 56.30%
Human Ether-a-go-go-Related Gene inhibition + 0.7413 74.13%
Micronuclear + 0.9500 95.00%
Hepatotoxicity + 0.6463 64.63%
skin sensitisation - 0.8902 89.02%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.5611 56.11%
Acute Oral Toxicity (c) III 0.6117 61.17%
Estrogen receptor binding + 0.7847 78.47%
Androgen receptor binding + 0.7000 70.00%
Thyroid receptor binding + 0.7421 74.21%
Glucocorticoid receptor binding + 0.7318 73.18%
Aromatase binding + 0.6665 66.65%
PPAR gamma + 0.6895 68.95%
Honey bee toxicity - 0.8538 85.38%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.8865 88.65%

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 96.90% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.57% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.61% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.63% 99.23%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.21% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.11% 86.33%
CHEMBL2581 P07339 Cathepsin D 89.52% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 89.49% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.45% 94.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 87.28% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.71% 85.14%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.49% 98.46%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 86.38% 93.65%
CHEMBL2535 P11166 Glucose transporter 85.70% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.39% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.75% 88.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.06% 97.09%
CHEMBL1914 P06276 Butyrylcholinesterase 83.37% 95.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.20% 94.62%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 82.56% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.30% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 81.10% 96.39%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.58% 97.64%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.49% 94.80%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.09% 91.38%

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 162950387
LOTUS LTS0138474
wikiData Q104167396