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10,10-Dimethyl-21-oxo-22-oxa-8,17,20-triazahexacyclo[17.3.1.01,9.02,7.011,19.013,17]tricosa-2,4,6,8-tetraene-18-carbonitrile

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 d7750ec5-ff9e-494e-be07-3b41d14bb51e
Taxonomy Organoheterocyclic compounds > Azaspirodecane derivatives
IUPAC Name 10,10-dimethyl-21-oxo-22-oxa-8,17,20-triazahexacyclo[17.3.1.01,9.02,7.011,19.013,17]tricosa-2,4,6,8-tetraene-18-carbonitrile
SMILES (Canonical) CC1(C2CC3CCCN3C(C24CC5(C1=NC6=CC=CC=C65)OC(=O)N4)C#N)C
SMILES (Isomeric) CC1(C2CC3CCCN3C(C24CC5(C1=NC6=CC=CC=C65)OC(=O)N4)C#N)C
InChI InChI=1S/C22H24N4O2/c1-20(2)16-10-13-6-5-9-26(13)17(11-23)21(16)12-22(28-19(27)25-21)14-7-3-4-8-15(14)24-18(20)22/h3-4,7-8,13,16-17H,5-6,9-10,12H2,1-2H3,(H,25,27)
InChI Key MJAHQBSZAYUSFL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C22H24N4O2
Molecular Weight 376.50 g/mol
Exact Mass 376.18992602 g/mol
Topological Polar Surface Area (TPSA) 77.70 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.25
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,10-Dimethyl-21-oxo-22-oxa-8,17,20-triazahexacyclo[17.3.1.01,9.02,7.011,19.013,17]tricosa-2,4,6,8-tetraene-18-carbonitrile

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9898 98.98%
Caco-2 - 0.7347 73.47%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Lysosomes 0.7437 74.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8626 86.26%
OATP1B3 inhibitior + 0.9367 93.67%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6471 64.71%
P-glycoprotein inhibitior - 0.4599 45.99%
P-glycoprotein substrate - 0.5051 50.51%
CYP3A4 substrate + 0.6886 68.86%
CYP2C9 substrate - 0.5936 59.36%
CYP2D6 substrate + 0.3633 36.33%
CYP3A4 inhibition - 0.7562 75.62%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.6598 65.98%
CYP2D6 inhibition - 0.7352 73.52%
CYP1A2 inhibition - 0.7956 79.56%
CYP2C8 inhibition + 0.4839 48.39%
CYP inhibitory promiscuity - 0.8992 89.92%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6594 65.94%
Eye corrosion - 0.9855 98.55%
Eye irritation - 0.9916 99.16%
Skin irritation - 0.7860 78.60%
Skin corrosion - 0.9202 92.02%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8198 81.98%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.7178 71.78%
skin sensitisation - 0.8267 82.67%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7578 75.78%
Acute Oral Toxicity (c) III 0.5228 52.28%
Estrogen receptor binding + 0.6531 65.31%
Androgen receptor binding + 0.7452 74.52%
Thyroid receptor binding + 0.6259 62.59%
Glucocorticoid receptor binding + 0.6186 61.86%
Aromatase binding + 0.8221 82.21%
PPAR gamma + 0.7182 71.82%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9393 93.93%

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
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.89% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.65% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.06% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.56% 82.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.53% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.50% 94.45%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.22% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 90.10% 90.17%
CHEMBL284 P27487 Dipeptidyl peptidase IV 90.08% 95.69%
CHEMBL1871 P10275 Androgen Receptor 90.07% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL228 P31645 Serotonin transporter 89.09% 95.51%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 87.26% 95.83%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.90% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.54% 93.40%
CHEMBL4208 P20618 Proteasome component C5 84.83% 90.00%
CHEMBL264 Q9Y5N1 Histamine H3 receptor 84.37% 91.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.12% 95.89%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 83.40% 92.17%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.48% 96.25%
CHEMBL3524 P56524 Histone deacetylase 4 82.02% 92.97%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.72% 93.65%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.50% 98.33%
CHEMBL3384 Q16512 Protein kinase N1 80.84% 80.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.69% 97.64%

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 78155685
LOTUS LTS0173354
wikiData Q104171744