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10,12,20-Tribromo-4,14,16-triazapentacyclo[12.8.0.01,7.08,13.017,22]docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one

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 b2538077-73ad-4b39-aed8-831393b79104
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name 10,12,20-tribromo-4,14,16-triazapentacyclo[12.8.0.01,7.08,13.017,22]docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one
SMILES (Canonical) C1CNC(=O)CC2C13C4=C(C=CC(=C4)Br)N=CN3C5=C2C=C(C=C5Br)Br
SMILES (Isomeric) C1CNC(=O)CC2C13C4=C(C=CC(=C4)Br)N=CN3C5=C2C=C(C=C5Br)Br
InChI InChI=1S/C19H14Br3N3O/c20-10-1-2-16-14(6-10)19-3-4-23-17(26)8-13(19)12-5-11(21)7-15(22)18(12)25(19)9-24-16/h1-2,5-7,9,13H,3-4,8H2,(H,23,26)
InChI Key VJUCNRHABCBOQC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H14Br3N3O
Molecular Weight 540.00 g/mol
Exact Mass 538.86665 g/mol
Topological Polar Surface Area (TPSA) 44.70 Ų
XlogP 3.60
Atomic LogP (AlogP) 5.36
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10,12,20-Tribromo-4,14,16-triazapentacyclo[12.8.0.01,7.08,13.017,22]docosa-8(13),9,11,15,17(22),18,20-heptaen-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9878 98.78%
Caco-2 - 0.5539 55.39%
Blood Brain Barrier + 0.9500 95.00%
Human oral bioavailability + 0.7000 70.00%
Subcellular localzation Lysosomes 0.5890 58.90%
OATP2B1 inhibitior - 0.7107 71.07%
OATP1B1 inhibitior + 0.9320 93.20%
OATP1B3 inhibitior + 0.9412 94.12%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.6428 64.28%
BSEP inhibitior + 0.9441 94.41%
P-glycoprotein inhibitior - 0.6568 65.68%
P-glycoprotein substrate - 0.5908 59.08%
CYP3A4 substrate + 0.6002 60.02%
CYP2C9 substrate + 0.6056 60.56%
CYP2D6 substrate - 0.7890 78.90%
CYP3A4 inhibition + 0.5172 51.72%
CYP2C9 inhibition - 0.7188 71.88%
CYP2C19 inhibition - 0.6287 62.87%
CYP2D6 inhibition - 0.5341 53.41%
CYP1A2 inhibition + 0.6362 63.62%
CYP2C8 inhibition - 0.7330 73.30%
CYP inhibitory promiscuity + 0.6438 64.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.6374 63.74%
Eye corrosion - 0.9829 98.29%
Eye irritation - 0.9847 98.47%
Skin irritation - 0.7798 77.98%
Skin corrosion - 0.9216 92.16%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7279 72.79%
Micronuclear + 0.6800 68.00%
Hepatotoxicity + 0.6791 67.91%
skin sensitisation - 0.8368 83.68%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8833 88.33%
Acute Oral Toxicity (c) III 0.5756 57.56%
Estrogen receptor binding + 0.5271 52.71%
Androgen receptor binding + 0.6746 67.46%
Thyroid receptor binding + 0.5999 59.99%
Glucocorticoid receptor binding + 0.6811 68.11%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.8619 86.19%
Honey bee toxicity - 0.8562 85.62%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.7606 76.06%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 95.25% 93.40%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.43% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.86% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.94% 96.09%
CHEMBL240 Q12809 HERG 91.33% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.65% 97.09%
CHEMBL238 Q01959 Dopamine transporter 90.20% 95.88%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.58% 93.99%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.14% 96.39%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.61% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.24% 99.23%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 87.19% 93.10%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.89% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.71% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.57% 95.56%
CHEMBL4208 P20618 Proteasome component C5 85.45% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.40% 90.71%
CHEMBL228 P31645 Serotonin transporter 85.11% 95.51%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.97% 80.96%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.57% 94.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 83.71% 95.53%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.50% 92.94%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.12% 86.33%
CHEMBL1902 P62942 FK506-binding protein 1A 81.55% 97.05%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.64% 99.29%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 80.62% 96.11%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.30% 85.30%

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 15924023
LOTUS LTS0245863
wikiData Q105287517