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5,7-Dibromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13,15-pentaene-11,17-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

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Internal ID a8664a59-391c-4d63-b5d6-3fc62712cee5
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name 5,7-dibromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13,15-pentaene-11,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H17Br2ClN4O2/c1-18(2)13(23)8-19-10-7-15(28)26(19)4-3-14-20(18,25-17(29)24-14)27(19)12-6-9(21)5-11(22)16(10)12/h3-6,10,13H,7-8H2,1-2H3,(H,25,29)
InChI Key KEXODAJSSVPALY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H17Br2ClN4O2
Molecular Weight 540.60 g/mol
Exact Mass 539.93863 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 4.47
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 5,7-Dibromo-21-chloro-20,20-dimethyl-2,12,16,18-tetrazahexacyclo[10.10.0.01,9.02,19.03,8.015,19]docosa-3(8),4,6,13,15-pentaene-11,17-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9965 99.65%
Caco-2 - 0.6083 60.83%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.4862 48.62%
OATP2B1 inhibitior - 0.7117 71.17%
OATP1B1 inhibitior + 0.8753 87.53%
OATP1B3 inhibitior + 0.9392 93.92%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.5319 53.19%
BSEP inhibitior + 0.7825 78.25%
P-glycoprotein inhibitior - 0.6426 64.26%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6791 67.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8592 85.92%
CYP3A4 inhibition - 0.5478 54.78%
CYP2C9 inhibition - 0.5332 53.32%
CYP2C19 inhibition + 0.5346 53.46%
CYP2D6 inhibition - 0.8444 84.44%
CYP1A2 inhibition - 0.6435 64.35%
CYP2C8 inhibition - 0.5750 57.50%
CYP inhibitory promiscuity + 0.5113 51.13%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.6800 68.00%
Carcinogenicity (trinary) Non-required 0.5685 56.85%
Eye corrosion - 0.9783 97.83%
Eye irritation - 0.9840 98.40%
Skin irritation - 0.7707 77.07%
Skin corrosion - 0.9118 91.18%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6936 69.36%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5804 58.04%
skin sensitisation - 0.8280 82.80%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6536 65.36%
Acute Oral Toxicity (c) III 0.5475 54.75%
Estrogen receptor binding + 0.6011 60.11%
Androgen receptor binding + 0.7374 73.74%
Thyroid receptor binding + 0.6164 61.64%
Glucocorticoid receptor binding + 0.7110 71.10%
Aromatase binding + 0.6014 60.14%
PPAR gamma + 0.7694 76.94%
Honey bee toxicity - 0.7707 77.07%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.7600 76.00%
Fish aquatic toxicity + 0.9889 98.89%

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 97.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.07% 96.09%
CHEMBL284 P27487 Dipeptidyl peptidase IV 95.45% 95.69%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.39% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.11% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 91.81% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.56% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.52% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.52% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 90.33% 80.33%
CHEMBL2581 P07339 Cathepsin D 89.85% 98.95%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 89.74% 90.24%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.99% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.51% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.59% 89.34%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.07% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 85.54% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.29% 86.33%
CHEMBL3242 O43570 Carbonic anhydrase XII 84.30% 97.37%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.24% 85.11%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 82.95% 88.84%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.64% 91.24%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.74% 91.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.67% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL4302 P08183 P-glycoprotein 1 81.27% 92.98%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.08% 97.33%

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 73208872
LOTUS LTS0141222
wikiData Q105140240