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Nortopsentin 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 61a9f4e3-510a-46ee-853f-ad7615abef1e
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Indoles
IUPAC Name 6-bromo-3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-indole
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H13BrN4/c20-11-5-6-13-15(9-22-17(13)7-11)19-23-10-18(24-19)14-8-21-16-4-2-1-3-12(14)16/h1-10,21-22H,(H,23,24)
InChI Key XSZLSJCZRNPIOM-UHFFFAOYSA-N
Popularity 16 references in papers

Physical and Chemical Properties

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Molecular Formula C19H13BrN4
Molecular Weight 377.20 g/mol
Exact Mass 376.03236 g/mol
Topological Polar Surface Area (TPSA) 60.30 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.47
H-Bond Acceptor 1
H-Bond Donor 3
Rotatable Bonds 2

Synonyms

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CHEMBL292801
6-Bromo-3-[4-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-indole
134029-44-0
6-Bromo-3-(4-indol-3-ylimidazol-2-yl)indole
SCHEMBL8615899
XSZLSJCZRNPIOM-UHFFFAOYSA-N
6-bromo-3-[5-(1H-indol-3-yl)-1H-imidazol-2-yl]-1H-indole
BDBM50287718
2-(6-Bromo-1H-indol-3-yl)-4-(1H-indol-3-yl)-1H-imidazole

2D Structure

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2D Structure of Nortopsentin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9955 99.55%
Caco-2 - 0.6637 66.37%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Lysosomes 0.3813 38.13%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9318 93.18%
OATP1B3 inhibitior + 0.9456 94.56%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior - 0.6330 63.30%
P-glycoprotein substrate - 0.8070 80.70%
CYP3A4 substrate + 0.5768 57.68%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8270 82.70%
CYP3A4 inhibition + 0.7739 77.39%
CYP2C9 inhibition + 0.8805 88.05%
CYP2C19 inhibition + 0.7877 78.77%
CYP2D6 inhibition - 0.9278 92.78%
CYP1A2 inhibition + 0.9442 94.42%
CYP2C8 inhibition + 0.7388 73.88%
CYP inhibitory promiscuity + 0.8889 88.89%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8138 81.38%
Carcinogenicity (trinary) Non-required 0.6378 63.78%
Eye corrosion - 0.9731 97.31%
Eye irritation - 0.5953 59.53%
Skin irritation - 0.7997 79.97%
Skin corrosion - 0.9395 93.95%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6662 66.62%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6073 60.73%
skin sensitisation - 0.8904 89.04%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.8078 80.78%
Acute Oral Toxicity (c) III 0.4428 44.28%
Estrogen receptor binding + 0.9451 94.51%
Androgen receptor binding + 0.8632 86.32%
Thyroid receptor binding + 0.8489 84.89%
Glucocorticoid receptor binding + 0.8773 87.73%
Aromatase binding + 0.9505 95.05%
PPAR gamma + 0.9067 90.67%
Honey bee toxicity - 0.8047 80.47%
Biodegradation - 1.0000 100.00%
Crustacea aquatic toxicity + 0.7200 72.00%
Fish aquatic toxicity + 0.8640 86.40%

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
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 97.88% 96.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.72% 91.49%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 96.53% 93.24%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 95.45% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 95.43% 94.62%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 94.88% 85.49%
CHEMBL2535 P11166 Glucose transporter 94.13% 98.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.63% 91.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.64% 92.67%
CHEMBL1937 Q92769 Histone deacetylase 2 91.46% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.36% 94.00%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 91.14% 81.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.82% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.14% 88.56%
CHEMBL202 P00374 Dihydrofolate reductase 90.04% 89.92%
CHEMBL240 Q12809 HERG 88.85% 89.76%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.42% 89.67%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.41% 95.56%
CHEMBL1781 P11387 DNA topoisomerase I 88.34% 97.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.80% 93.40%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 86.20% 95.50%
CHEMBL255 P29275 Adenosine A2b receptor 86.02% 98.59%
CHEMBL4302 P08183 P-glycoprotein 1 85.83% 92.98%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.64% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.37% 96.09%
CHEMBL3902 P09211 Glutathione S-transferase Pi 85.29% 93.81%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 84.96% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.67% 89.62%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 83.06% 97.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.39% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.39% 96.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.29% 92.94%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 80.52% 94.23%

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 456387
LOTUS LTS0002900
wikiData Q105341389