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6-Bromogranulatimide

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 9b3e1b76-cbc7-461a-8828-47da863f1612
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles
IUPAC Name 16-bromo-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13(18),14,16-heptaene-8,10-dione
SMILES (Canonical) C1=CC2=C(C=C1Br)NC3=C4C(=C5C(=C23)C(=O)NC5=O)N=CN4
SMILES (Isomeric) C1=CC2=C(C=C1Br)NC3=C4C(=C5C(=C23)C(=O)NC5=O)N=CN4
InChI InChI=1S/C15H7BrN4O2/c16-5-1-2-6-7(3-5)19-12-8(6)9-10(15(22)20-14(9)21)11-13(12)18-4-17-11/h1-4,19H,(H,17,18)(H,20,21,22)
InChI Key KBJRYQFFLQATPK-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C15H7BrN4O2
Molecular Weight 355.15 g/mol
Exact Mass 353.97524 g/mol
Topological Polar Surface Area (TPSA) 90.60 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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16-Bromo-3,5,9,19-tetrazapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-1,4,6,11,13(18),14,16-heptaene-8,10-dione
InChI=1/C15H7BrN4O2/c16-5-1-2-6-7(3-5)19-12-8(6)9-10(15(22)20-14(9)21)11-13(12)18-4-17-11/h1-4,19H,(H,17,18)(H,20,21,22

2D Structure

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2D Structure of 6-Bromogranulatimide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9949 99.49%
Caco-2 - 0.5732 57.32%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.5365 53.65%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9329 93.29%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.5165 51.65%
P-glycoprotein inhibitior - 0.8882 88.82%
P-glycoprotein substrate - 0.8496 84.96%
CYP3A4 substrate + 0.5692 56.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.7070 70.70%
CYP2C9 inhibition - 0.8043 80.43%
CYP2C19 inhibition - 0.7993 79.93%
CYP2D6 inhibition - 0.7920 79.20%
CYP1A2 inhibition + 0.8467 84.67%
CYP2C8 inhibition + 0.5099 50.99%
CYP inhibitory promiscuity - 0.7231 72.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.5390 53.90%
Eye corrosion - 0.9825 98.25%
Eye irritation - 0.9793 97.93%
Skin irritation - 0.8740 87.40%
Skin corrosion - 0.9551 95.51%
Ames mutagenesis + 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5641 56.41%
Micronuclear + 0.9200 92.00%
Hepatotoxicity + 0.6229 62.29%
skin sensitisation - 0.9319 93.19%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.8191 81.91%
Acute Oral Toxicity (c) III 0.6252 62.52%
Estrogen receptor binding + 0.6426 64.26%
Androgen receptor binding + 0.8869 88.69%
Thyroid receptor binding - 0.5103 51.03%
Glucocorticoid receptor binding + 0.7398 73.98%
Aromatase binding + 0.8218 82.18%
PPAR gamma + 0.8385 83.85%
Honey bee toxicity - 0.8252 82.52%
Biodegradation - 0.9750 97.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7600 76.00%

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
CHEMBL240 Q12809 HERG 99.62% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.56% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.59% 91.11%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 97.27% 93.24%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 95.27% 85.30%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.98% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 94.45% 97.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.09% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 93.32% 91.49%
CHEMBL1937 Q92769 Histone deacetylase 2 92.56% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.42% 89.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 90.40% 80.96%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.70% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.62% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 89.21% 98.59%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 89.14% 81.14%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.07% 95.56%
CHEMBL5491 P30291 Serine/threonine-protein kinase WEE1 85.99% 97.46%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 85.92% 96.11%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 85.56% 93.40%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.29% 94.62%
CHEMBL4208 P20618 Proteasome component C5 85.17% 90.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.99% 85.94%
CHEMBL308 P06493 Cyclin-dependent kinase 1 83.79% 91.73%
CHEMBL2535 P11166 Glucose transporter 83.79% 98.75%
CHEMBL202 P00374 Dihydrofolate reductase 83.45% 89.92%
CHEMBL2581 P07339 Cathepsin D 83.37% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.31% 99.15%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.20% 96.67%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 81.61% 99.23%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 80.73% 85.49%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.64% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 5324596
LOTUS LTS0186300
wikiData Q105138291