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Shermilamine F

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 56b0ed3f-3a6d-4cee-afd4-93afcdf120e3
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name (E)-2-methyl-N-[2-(16-oxo-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-20-yl)ethyl]but-2-enamide
SMILES (Canonical) CC=C(C)C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
SMILES (Isomeric) C/C=C(\C)/C(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
InChI InChI=1S/C24H22N4O2S/c1-3-13(2)24(30)26-11-9-16-20-19-15(14-6-4-5-7-17(14)27-20)8-10-25-21(19)22-23(16)31-12-18(29)28-22/h3-8,10,27H,9,11-12H2,1-2H3,(H,26,30)(H,28,29)/b13-3+
InChI Key FYLUWBJINWEXIB-QLKAYGNNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C24H22N4O2S
Molecular Weight 430.50 g/mol
Exact Mass 430.14634713 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 3.70
Atomic LogP (AlogP) 4.54
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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CHEMBL2419313

2D Structure

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2D Structure of Shermilamine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9830 98.30%
Caco-2 - 0.8350 83.50%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5842 58.42%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8643 86.43%
OATP1B3 inhibitior + 0.9376 93.76%
MATE1 inhibitior - 0.8863 88.63%
OCT2 inhibitior - 0.7149 71.49%
BSEP inhibitior + 0.9907 99.07%
P-glycoprotein inhibitior + 0.7774 77.74%
P-glycoprotein substrate + 0.6478 64.78%
CYP3A4 substrate + 0.6739 67.39%
CYP2C9 substrate - 0.8067 80.67%
CYP2D6 substrate - 0.8685 86.85%
CYP3A4 inhibition - 0.5639 56.39%
CYP2C9 inhibition - 0.6996 69.96%
CYP2C19 inhibition + 0.6739 67.39%
CYP2D6 inhibition - 0.8278 82.78%
CYP1A2 inhibition + 0.5636 56.36%
CYP2C8 inhibition + 0.6543 65.43%
CYP inhibitory promiscuity + 0.5902 59.02%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6204 62.04%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9764 97.64%
Skin irritation - 0.7818 78.18%
Skin corrosion - 0.9343 93.43%
Ames mutagenesis + 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8961 89.61%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5125 51.25%
skin sensitisation - 0.8483 84.83%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8439 84.39%
Acute Oral Toxicity (c) III 0.6602 66.02%
Estrogen receptor binding + 0.7826 78.26%
Androgen receptor binding + 0.8174 81.74%
Thyroid receptor binding + 0.7414 74.14%
Glucocorticoid receptor binding + 0.8486 84.86%
Aromatase binding + 0.5430 54.30%
PPAR gamma + 0.8866 88.66%
Honey bee toxicity - 0.8716 87.16%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.6810 68.10%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.07% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.44% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.44% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.41% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.82% 98.95%
CHEMBL255 P29275 Adenosine A2b receptor 96.03% 98.59%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.66% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.12% 99.23%
CHEMBL240 Q12809 HERG 95.05% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.04% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.51% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.90% 88.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.57% 89.34%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 91.51% 96.39%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.22% 95.56%
CHEMBL202 P00374 Dihydrofolate reductase 88.86% 89.92%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 88.12% 96.47%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.66% 85.30%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 87.21% 85.49%
CHEMBL2535 P11166 Glucose transporter 86.83% 98.75%
CHEMBL3524 P56524 Histone deacetylase 4 86.39% 92.97%
CHEMBL4208 P20618 Proteasome component C5 86.15% 90.00%
CHEMBL325 Q13547 Histone deacetylase 1 85.67% 95.92%
CHEMBL1829 O15379 Histone deacetylase 3 84.54% 95.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.42% 83.82%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 84.11% 92.29%
CHEMBL4302 P08183 P-glycoprotein 1 83.51% 92.98%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 83.41% 80.96%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.32% 95.50%
CHEMBL3401 O75469 Pregnane X receptor 81.14% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.28% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.22% 96.67%
CHEMBL1781 P11387 DNA topoisomerase I 80.16% 97.00%

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.
Aframomum daniellii

Cross-Links

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PubChem 73346122
NPASS NPC193370