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Shermilamine B

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 b57a3b98-cbc1-4ffa-9b2c-aa4f8382856f
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 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]acetamide
SMILES (Canonical) CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
SMILES (Isomeric) CC(=O)NCCC1=C2C3=C(C=CN=C3C4=C1SCC(=O)N4)C5=CC=CC=C5N2
InChI InChI=1S/C21H18N4O2S/c1-11(26)22-8-7-14-18-17-13(12-4-2-3-5-15(12)24-18)6-9-23-19(17)20-21(14)28-10-16(27)25-20/h2-6,9,24H,7-8,10H2,1H3,(H,22,26)(H,25,27)
InChI Key IHFPKDUIXNIBMM-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C21H18N4O2S
Molecular Weight 390.50 g/mol
Exact Mass 390.11504700 g/mol
Topological Polar Surface Area (TPSA) 108.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.59
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 3

Synonyms

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122271-41-4
Debromoshermilamine A
Acetamide, N-(2-(8,11,12,13-tetrahydro-12-oxopyrido(4,3,2-mn)(1,4)thiazino(3,2-b)acridin-9-yl)ethyl)-
Debromoshermilamine
Acetamide, N-[2-(8,11,12,13-tetrahydro-12-oxopyrido[4,3,2-mn][1,4]thiazino[3,2-b]acridin-9-yl)ethyl]-
CHEMBL127873
SCHEMBL9222913
N-[2-(oxo[?]yl)ethyl]acetamide
AKOS040754023
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]acetamide

2D Structure

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2D Structure of Shermilamine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.8027 80.27%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.5837 58.37%
OATP2B1 inhibitior - 0.8587 85.87%
OATP1B1 inhibitior + 0.8934 89.34%
OATP1B3 inhibitior + 0.9419 94.19%
MATE1 inhibitior - 0.9009 90.09%
OCT2 inhibitior - 0.6399 63.99%
BSEP inhibitior + 0.9350 93.50%
P-glycoprotein inhibitior + 0.6496 64.96%
P-glycoprotein substrate + 0.6786 67.86%
CYP3A4 substrate + 0.6619 66.19%
CYP2C9 substrate - 0.6153 61.53%
CYP2D6 substrate - 0.8443 84.43%
CYP3A4 inhibition - 0.6142 61.42%
CYP2C9 inhibition - 0.8038 80.38%
CYP2C19 inhibition - 0.5236 52.36%
CYP2D6 inhibition - 0.7384 73.84%
CYP1A2 inhibition + 0.5200 52.00%
CYP2C8 inhibition + 0.5951 59.51%
CYP inhibitory promiscuity - 0.6048 60.48%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6517 65.17%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9889 98.89%
Skin irritation - 0.7882 78.82%
Skin corrosion - 0.9402 94.02%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7932 79.32%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8668 86.68%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7838 78.38%
Acute Oral Toxicity (c) III 0.6424 64.24%
Estrogen receptor binding + 0.6852 68.52%
Androgen receptor binding + 0.8218 82.18%
Thyroid receptor binding + 0.5725 57.25%
Glucocorticoid receptor binding + 0.7763 77.63%
Aromatase binding - 0.5408 54.08%
PPAR gamma + 0.9104 91.04%
Honey bee toxicity - 0.8970 89.70%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity - 0.4813 48.13%

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 98.70% 98.59%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.66% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 98.23% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.16% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.13% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.09% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.84% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.84% 96.09%
CHEMBL240 Q12809 HERG 95.14% 89.76%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.07% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.82% 88.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.64% 90.08%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 93.29% 96.39%
CHEMBL3524 P56524 Histone deacetylase 4 91.67% 92.97%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 88.88% 85.49%
CHEMBL4208 P20618 Proteasome component C5 88.45% 90.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 87.89% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 87.54% 83.82%
CHEMBL2535 P11166 Glucose transporter 86.73% 98.75%
CHEMBL202 P00374 Dihydrofolate reductase 85.15% 89.92%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.87% 80.96%
CHEMBL1781 P11387 DNA topoisomerase I 84.69% 97.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.42% 93.10%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 84.36% 96.47%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.97% 89.34%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.77% 89.44%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.07% 95.71%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.15% 96.67%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.61% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.41% 94.73%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 80.80% 83.10%

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 9908435
LOTUS LTS0105654
wikiData Q105113004