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N,N-dimethyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine

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 f0ae71cb-63b4-448c-a7ba-ba926ae20983
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name N,N-dimethyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H18N4S/c1-24(2)10-8-14-17-16-13(12-5-3-4-6-15(12)23-17)7-9-21-19(16)20-18(14)22-11-25-20/h3-7,9,11,23H,8,10H2,1-2H3
InChI Key ZVRJUQHDRLLDGR-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C20H18N4S
Molecular Weight 346.50 g/mol
Exact Mass 346.12521776 g/mol
Topological Polar Surface Area (TPSA) 69.30 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.58
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N,N-dimethyl-2-(6-thia-4,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),4,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9862 98.62%
Caco-2 + 0.6504 65.04%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4200 42.00%
OATP2B1 inhibitior - 0.8557 85.57%
OATP1B1 inhibitior + 0.8492 84.92%
OATP1B3 inhibitior + 0.9439 94.39%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior + 0.7750 77.50%
BSEP inhibitior + 0.8901 89.01%
P-glycoprotein inhibitior + 0.8023 80.23%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6933 69.33%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate + 0.5153 51.53%
CYP3A4 inhibition - 0.6685 66.85%
CYP2C9 inhibition - 0.8291 82.91%
CYP2C19 inhibition - 0.8231 82.31%
CYP2D6 inhibition + 0.5000 50.00%
CYP1A2 inhibition + 0.5327 53.27%
CYP2C8 inhibition + 0.5279 52.79%
CYP inhibitory promiscuity - 0.7156 71.56%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7538 75.38%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9558 95.58%
Skin irritation - 0.6955 69.55%
Skin corrosion - 0.8611 86.11%
Ames mutagenesis + 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8317 83.17%
Micronuclear + 0.5100 51.00%
Hepatotoxicity - 0.5750 57.50%
skin sensitisation - 0.8541 85.41%
Respiratory toxicity + 0.8889 88.89%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.9395 93.95%
Acute Oral Toxicity (c) II 0.4578 45.78%
Estrogen receptor binding + 0.7256 72.56%
Androgen receptor binding + 0.8117 81.17%
Thyroid receptor binding + 0.6676 66.76%
Glucocorticoid receptor binding + 0.7749 77.49%
Aromatase binding + 0.7509 75.09%
PPAR gamma + 0.6696 66.96%
Honey bee toxicity - 0.8513 85.13%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8730 87.30%

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 99.65% 89.76%
CHEMBL255 P29275 Adenosine A2b receptor 98.49% 98.59%
CHEMBL1914 P06276 Butyrylcholinesterase 96.74% 95.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 95.39% 85.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.13% 89.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 95.08% 93.10%
CHEMBL2581 P07339 Cathepsin D 94.64% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.46% 96.09%
CHEMBL3524 P56524 Histone deacetylase 4 93.87% 92.97%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.61% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.43% 90.08%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 92.93% 85.30%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 92.66% 93.24%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.41% 88.56%
CHEMBL226 P30542 Adenosine A1 receptor 91.67% 95.93%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 91.30% 96.67%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.07% 93.99%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 88.29% 90.71%
CHEMBL2535 P11166 Glucose transporter 88.24% 98.75%
CHEMBL4302 P08183 P-glycoprotein 1 88.22% 92.98%
CHEMBL1952 P04818 Thymidylate synthase 87.70% 93.53%
CHEMBL3401 O75469 Pregnane X receptor 87.39% 94.73%
CHEMBL1781 P11387 DNA topoisomerase I 87.37% 97.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.90% 89.44%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.89% 99.23%
CHEMBL2885 P07451 Carbonic anhydrase III 86.34% 87.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.07% 95.56%
CHEMBL228 P31645 Serotonin transporter 85.22% 95.51%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.63% 96.39%
CHEMBL3902 P09211 Glutathione S-transferase Pi 83.32% 93.81%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.65% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.60% 94.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.04% 94.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 80.75% 94.45%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 80.66% 96.47%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.64% 91.71%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 80.36% 95.48%

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 10337695
LOTUS LTS0174957
wikiData Q105384531