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2-(4-Thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(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 efa6cc2b-a085-46c3-a30e-faddb61293b1
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethanamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C18H14N4S/c19-7-5-12-15-14-11(10-3-1-2-4-13(10)22-15)6-8-20-16(14)17-18(12)23-9-21-17/h1-4,6,8-9,22H,5,7,19H2
InChI Key XQGLKIJVEQNZIJ-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C18H14N4S
Molecular Weight 318.40 g/mol
Exact Mass 318.09391764 g/mol
Topological Polar Surface Area (TPSA) 92.10 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEMBL464309
SCHEMBL3308259

2D Structure

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2D Structure of 2-(4-Thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(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 + 0.9885 98.85%
Caco-2 - 0.5459 54.59%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.5601 56.01%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.8813 88.13%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.7287 72.87%
P-glycoprotein inhibitior - 0.6714 67.14%
P-glycoprotein substrate - 0.5224 52.24%
CYP3A4 substrate + 0.5569 55.69%
CYP2C9 substrate - 0.8074 80.74%
CYP2D6 substrate + 0.3804 38.04%
CYP3A4 inhibition + 0.5533 55.33%
CYP2C9 inhibition - 0.7671 76.71%
CYP2C19 inhibition - 0.7133 71.33%
CYP2D6 inhibition + 0.6187 61.87%
CYP1A2 inhibition + 0.8640 86.40%
CYP2C8 inhibition + 0.7382 73.82%
CYP inhibitory promiscuity + 0.6614 66.14%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6668 66.68%
Eye corrosion - 0.9908 99.08%
Eye irritation - 0.9761 97.61%
Skin irritation - 0.6945 69.45%
Skin corrosion - 0.8710 87.10%
Ames mutagenesis + 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4285 42.85%
Micronuclear + 0.6900 69.00%
Hepatotoxicity - 0.5054 50.54%
skin sensitisation - 0.8639 86.39%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9875 98.75%
Nephrotoxicity - 0.8916 89.16%
Acute Oral Toxicity (c) III 0.5650 56.50%
Estrogen receptor binding + 0.9531 95.31%
Androgen receptor binding + 0.8215 82.15%
Thyroid receptor binding + 0.6276 62.76%
Glucocorticoid receptor binding + 0.8984 89.84%
Aromatase binding + 0.8665 86.65%
PPAR gamma + 0.8496 84.96%
Honey bee toxicity - 0.9010 90.10%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity - 0.6935 69.35%

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
CHEMBL255 P29275 Adenosine A2b receptor 97.64% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.20% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.83% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.69% 94.45%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 92.64% 93.24%
CHEMBL226 P30542 Adenosine A1 receptor 90.69% 95.93%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.28% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.36% 95.56%
CHEMBL2885 P07451 Carbonic anhydrase III 88.25% 87.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.69% 91.71%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.91% 94.62%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.81% 82.86%
CHEMBL1287628 Q9Y5S8 NADPH oxidase 1 86.79% 95.48%
CHEMBL1781 P11387 DNA topoisomerase I 86.40% 97.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.18% 89.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.76% 90.24%
CHEMBL3401 O75469 Pregnane X receptor 85.01% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.88% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.76% 96.67%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 83.49% 85.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.28% 88.56%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.25% 95.50%
CHEMBL2581 P07339 Cathepsin D 83.09% 98.95%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.77% 96.39%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 82.69% 90.71%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 82.26% 96.47%
CHEMBL3524 P56524 Histone deacetylase 4 81.47% 92.97%
CHEMBL1952 P04818 Thymidylate synthase 81.36% 93.53%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.03% 99.23%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 80.03% 85.00%

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 10403598
LOTUS LTS0216561
wikiData Q105339686