PlantaeDB Logo
Login Sign-up

(E)-2-methyl-N-[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)ethyl]but-2-enamide

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

Top
Internal ID 8c137edf-e003-4827-b3f3-0da923924100
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name (E)-2-methyl-N-[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)ethyl]but-2-enamide
SMILES (Canonical) CC=C(C)C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2
SMILES (Isomeric) C/C=C(\C)/C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SC=N4)C5=CC=CC=C5N2
InChI InChI=1S/C23H20N4OS/c1-3-13(2)23(28)25-11-9-16-19-18-15(14-6-4-5-7-17(14)27-19)8-10-24-20(18)21-22(16)29-12-26-21/h3-8,10,12,27H,9,11H2,1-2H3,(H,25,28)/b13-3+
InChI Key XXJNWQJWTGMXFZ-QLKAYGNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C23H20N4OS
Molecular Weight 400.50 g/mol
Exact Mass 400.13578245 g/mol
Topological Polar Surface Area (TPSA) 95.20 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.10
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (E)-2-methyl-N-[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)ethyl]but-2-enamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9877 98.77%
Caco-2 - 0.7099 70.99%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.4145 41.45%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8316 83.16%
OATP1B3 inhibitior + 0.9394 93.94%
MATE1 inhibitior - 0.9263 92.63%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.9648 96.48%
P-glycoprotein inhibitior + 0.7521 75.21%
P-glycoprotein substrate + 0.6300 63.00%
CYP3A4 substrate + 0.6381 63.81%
CYP2C9 substrate - 0.8150 81.50%
CYP2D6 substrate - 0.8811 88.11%
CYP3A4 inhibition + 0.6828 68.28%
CYP2C9 inhibition + 0.6409 64.09%
CYP2C19 inhibition + 0.6730 67.30%
CYP2D6 inhibition - 0.8321 83.21%
CYP1A2 inhibition + 0.8222 82.22%
CYP2C8 inhibition + 0.6930 69.30%
CYP inhibitory promiscuity + 0.9104 91.04%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6330 63.30%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9801 98.01%
Skin irritation - 0.7761 77.61%
Skin corrosion - 0.9228 92.28%
Ames mutagenesis + 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8060 80.60%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.5250 52.50%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8653 86.53%
Acute Oral Toxicity (c) III 0.6628 66.28%
Estrogen receptor binding + 0.8363 83.63%
Androgen receptor binding + 0.8428 84.28%
Thyroid receptor binding + 0.7013 70.13%
Glucocorticoid receptor binding + 0.7780 77.80%
Aromatase binding + 0.5821 58.21%
PPAR gamma + 0.8040 80.40%
Honey bee toxicity - 0.8787 87.87%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.6526 65.26%

Targets

Top

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 98.60% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.49% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.18% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.01% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.00% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.90% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.41% 99.23%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 93.14% 96.47%
CHEMBL240 Q12809 HERG 91.81% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 90.16% 94.73%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.70% 96.39%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.33% 89.34%
CHEMBL1914 P06276 Butyrylcholinesterase 88.62% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.38% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.93% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.77% 85.14%
CHEMBL2535 P11166 Glucose transporter 86.43% 98.75%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 86.40% 93.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.61% 85.30%
CHEMBL1781 P11387 DNA topoisomerase I 85.57% 97.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.21% 99.17%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.78% 90.08%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 82.09% 80.96%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.93% 88.56%
CHEMBL1900 P15121 Aldose reductase 80.67% 92.38%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.52% 85.49%
CHEMBL4208 P20618 Proteasome component C5 80.02% 90.00%

Plants that contains it

Top
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

Top
PubChem 73355237
NPASS NPC216221
ChEMBL CHEMBL2419312