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20-[2-(Dimethylamino)ethyl]-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-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 2fb01b46-63e1-4cbb-800a-0563c13e6acf
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 20-[2-(dimethylamino)ethyl]-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one
SMILES (Canonical) CN(C)CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
SMILES (Isomeric) CN(C)CCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
InChI InChI=1S/C21H20N4OS/c1-25(2)10-8-14-18-17-13(12-5-3-4-6-15(12)23-18)7-9-22-19(17)20-21(14)27-11-16(26)24-20/h3-7,9,23H,8,10-11H2,1-2H3,(H,24,26)
InChI Key GNFZXVRWYHFYNY-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C21H20N4OS
Molecular Weight 376.50 g/mol
Exact Mass 376.13578245 g/mol
Topological Polar Surface Area (TPSA) 82.60 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.02
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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SCHEMBL2230061

2D Structure

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2D Structure of 20-[2-(Dimethylamino)ethyl]-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3,5,7,9(21),10,12,14(19)-octaen-16-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9883 98.83%
Caco-2 - 0.5162 51.62%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.4402 44.02%
OATP2B1 inhibitior - 0.8572 85.72%
OATP1B1 inhibitior + 0.8823 88.23%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.6809 68.09%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.9393 93.93%
P-glycoprotein inhibitior + 0.8413 84.13%
P-glycoprotein substrate - 0.5169 51.69%
CYP3A4 substrate + 0.7200 72.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6567 65.67%
CYP3A4 inhibition - 0.8620 86.20%
CYP2C9 inhibition - 0.8313 83.13%
CYP2C19 inhibition - 0.5631 56.31%
CYP2D6 inhibition - 0.5128 51.28%
CYP1A2 inhibition - 0.5697 56.97%
CYP2C8 inhibition - 0.6180 61.80%
CYP inhibitory promiscuity - 0.8032 80.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6971 69.71%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9908 99.08%
Skin irritation - 0.7492 74.92%
Skin corrosion - 0.9121 91.21%
Ames mutagenesis + 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8171 81.71%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8517 85.17%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.9094 90.94%
Acute Oral Toxicity (c) III 0.6602 66.02%
Estrogen receptor binding - 0.4777 47.77%
Androgen receptor binding + 0.7938 79.38%
Thyroid receptor binding + 0.6662 66.62%
Glucocorticoid receptor binding + 0.8512 85.12%
Aromatase binding + 0.5454 54.54%
PPAR gamma + 0.9250 92.50%
Honey bee toxicity - 0.8447 84.47%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.6906 69.06%

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
CHEMBL240 Q12809 HERG 99.49% 89.76%
CHEMBL1937 Q92769 Histone deacetylase 2 98.35% 94.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 97.85% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 97.20% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.96% 89.00%
CHEMBL255 P29275 Adenosine A2b receptor 96.62% 98.59%
CHEMBL3524 P56524 Histone deacetylase 4 96.42% 92.97%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.23% 93.99%
CHEMBL2581 P07339 Cathepsin D 96.00% 98.95%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 95.40% 85.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.96% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.81% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 93.93% 92.98%
CHEMBL202 P00374 Dihydrofolate reductase 93.81% 89.92%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.69% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 92.87% 96.67%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 91.81% 85.30%
CHEMBL325 Q13547 Histone deacetylase 1 91.49% 95.92%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.33% 94.45%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.21% 93.10%
CHEMBL1829 O15379 Histone deacetylase 3 90.64% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.54% 99.23%
CHEMBL228 P31645 Serotonin transporter 88.35% 95.51%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 87.48% 89.44%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.90% 85.14%
CHEMBL2535 P11166 Glucose transporter 85.98% 98.75%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.22% 96.39%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.06% 90.71%
CHEMBL1781 P11387 DNA topoisomerase I 83.79% 97.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.71% 94.00%
CHEMBL4208 P20618 Proteasome component C5 80.45% 90.00%
CHEMBL3401 O75469 Pregnane X receptor 80.27% 94.73%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 80.01% 80.96%

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.
Aframomum daniellii

Cross-Links

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PubChem 9842634
NPASS NPC154993
LOTUS LTS0215746
wikiData Q100145863