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Shermilamine A

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 9205cceb-3ecb-4633-b56c-4d26e9661150
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name N-[2-(5-bromo-16-oxo-18-thia-2,12,15-triazapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9(21),10,12,14(19)-octaen-20-yl)ethyl]acetamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H17BrN4O2S/c1-10(27)23-6-5-14-18-17-13(12-3-2-11(22)8-15(12)25-18)4-7-24-19(17)20-21(14)29-9-16(28)26-20/h2-4,7-8,25H,5-6,9H2,1H3,(H,23,27)(H,26,28)
InChI Key JUNLUWNNIASCON-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C21H17BrN4O2S
Molecular Weight 469.40 g/mol
Exact Mass 468.02556 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 4.35
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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116302-28-4
Acetamide, N-(2-(6-bromo-8,11,12,13-tetrahydro-12-oxopyrido(4,3,2-mn)(1,4)thiazino(3,2-b)acridin-9-yl)ethyl)-
RefChem:182722
SCHEMBL7219209
DTXSID50921993
N-[2-(6-Bromo-12-hydroxy-8,11-dihydropyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)ethyl]ethanimidic acid

2D Structure

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2D Structure of Shermilamine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9822 98.22%
Caco-2 - 0.8633 86.33%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4331 43.31%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.8946 89.46%
OATP1B3 inhibitior + 0.9407 94.07%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.5899 58.99%
BSEP inhibitior + 0.9503 95.03%
P-glycoprotein inhibitior + 0.6225 62.25%
P-glycoprotein substrate + 0.6885 68.85%
CYP3A4 substrate + 0.6512 65.12%
CYP2C9 substrate - 0.6133 61.33%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition + 0.7062 70.62%
CYP2C9 inhibition - 0.6527 65.27%
CYP2C19 inhibition + 0.5926 59.26%
CYP2D6 inhibition - 0.6816 68.16%
CYP1A2 inhibition + 0.5190 51.90%
CYP2C8 inhibition + 0.6404 64.04%
CYP inhibitory promiscuity + 0.6852 68.52%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9887 98.87%
Skin irritation - 0.7713 77.13%
Skin corrosion - 0.9310 93.10%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7688 76.88%
Micronuclear + 0.6400 64.00%
Hepatotoxicity + 0.5125 51.25%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.9124 91.24%
Acute Oral Toxicity (c) III 0.6101 61.01%
Estrogen receptor binding + 0.7098 70.98%
Androgen receptor binding + 0.8392 83.92%
Thyroid receptor binding + 0.6042 60.42%
Glucocorticoid receptor binding + 0.7780 77.80%
Aromatase binding - 0.4830 48.30%
PPAR gamma + 0.8767 87.67%
Honey bee toxicity - 0.8853 88.53%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.7811 78.11%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.56% 94.45%
CHEMBL240 Q12809 HERG 98.89% 89.76%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.77% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.69% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 98.48% 98.59%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 98.13% 85.30%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.35% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.55% 98.95%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 96.48% 93.24%
CHEMBL202 P00374 Dihydrofolate reductase 96.39% 89.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 94.07% 89.34%
CHEMBL4208 P20618 Proteasome component C5 93.11% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.75% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.73% 90.08%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.33% 85.49%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.13% 88.56%
CHEMBL1781 P11387 DNA topoisomerase I 90.11% 97.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.66% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.24% 94.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 88.89% 80.96%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 88.89% 96.39%
CHEMBL2535 P11166 Glucose transporter 87.14% 98.75%
CHEMBL4040 P28482 MAP kinase ERK2 85.62% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.14% 95.56%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 85.13% 95.71%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 84.88% 89.44%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.15% 96.90%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 82.84% 92.29%
CHEMBL325 Q13547 Histone deacetylase 1 81.70% 95.92%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.13% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.86% 93.00%

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 189392
LOTUS LTS0192609
wikiData Q82895212