PlantaeDB Logo
Login Sign-up

17-Bromo-5,10,10-trimethyl-5,20-diaza-10-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9(21),13,15,17,19-octaene-8,12-dione

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 ba9476b2-8bbb-4ff5-9193-dc4ceffa2573
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Pyridoacridines > Pyrido[2,3,4-kl]acridines
IUPAC Name 17-bromo-5,10,10-trimethyl-5,20-diaza-10-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9(21),13,15,17,19-octaene-8,12-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-5-4-11(22)8-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1
InChI Key ZIWIGKBGIBUCJC-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C21H17BrN3O2+
Molecular Weight 423.30 g/mol
Exact Mass 422.05041 g/mol
Topological Polar Surface Area (TPSA) 49.70 Ų
XlogP 1.20
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
CHEMBL453325
BDBM50377954

2D Structure

Top
2D Structure of 17-Bromo-5,10,10-trimethyl-5,20-diaza-10-azoniapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1,3,6,9(21),13,15,17,19-octaene-8,12-dione

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5724 57.24%
Caco-2 + 0.6925 69.25%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6643 66.43%
OATP2B1 inhibitior - 0.7071 70.71%
OATP1B1 inhibitior + 0.9302 93.02%
OATP1B3 inhibitior + 0.9422 94.22%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9300 93.00%
P-glycoprotein inhibitior - 0.6007 60.07%
P-glycoprotein substrate - 0.5634 56.34%
CYP3A4 substrate + 0.6129 61.29%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8373 83.73%
CYP3A4 inhibition - 0.8743 87.43%
CYP2C9 inhibition - 0.6582 65.82%
CYP2C19 inhibition - 0.6405 64.05%
CYP2D6 inhibition - 0.7506 75.06%
CYP1A2 inhibition + 0.5945 59.45%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.5000 50.00%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8048 80.48%
Carcinogenicity (trinary) Non-required 0.5152 51.52%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.9529 95.29%
Skin irritation - 0.7952 79.52%
Skin corrosion - 0.9201 92.01%
Ames mutagenesis + 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3661 36.61%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.8453 84.53%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.6495 64.95%
Acute Oral Toxicity (c) III 0.6857 68.57%
Estrogen receptor binding + 0.7796 77.96%
Androgen receptor binding + 0.8536 85.36%
Thyroid receptor binding + 0.6316 63.16%
Glucocorticoid receptor binding + 0.8817 88.17%
Aromatase binding + 0.8080 80.80%
PPAR gamma + 0.7694 76.94%
Honey bee toxicity - 0.8855 88.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.7114 71.14%

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
CHEMBL2581 P07339 Cathepsin D 97.30% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.71% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.25% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL202 P00374 Dihydrofolate reductase 94.10% 89.92%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.66% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.52% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.19% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.18% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.07% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.99% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 89.45% 94.75%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.61% 85.94%
CHEMBL1951 P21397 Monoamine oxidase A 88.42% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.27% 96.77%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 87.52% 96.67%
CHEMBL4208 P20618 Proteasome component C5 85.34% 90.00%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 85.18% 93.24%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.13% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.29% 97.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.97% 91.11%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 83.62% 98.00%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.37% 93.65%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.97% 96.00%
CHEMBL1781 P11387 DNA topoisomerase I 82.86% 97.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.05% 95.89%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.89% 95.53%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.76% 94.42%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 80.61% 98.46%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.09% 96.21%

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.
There are no matching plants.

Cross-Links

Top
PubChem 360200
LOTUS LTS0173125
wikiData Q105377625