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2-[2-[[3-(2-Aminoethyl)-6-bromo-1H-indol-2-yl]disulfanyl]-6-bromo-1H-indol-3-yl]ethanamine

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 bc76603f-787e-4628-b880-1ff35fe9ea57
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Tryptamines and derivatives
IUPAC Name 2-[2-[[3-(2-aminoethyl)-6-bromo-1H-indol-2-yl]disulfanyl]-6-bromo-1H-indol-3-yl]ethanamine
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H20Br2N4S2/c21-11-1-3-13-15(5-7-23)19(25-17(13)9-11)27-28-20-16(6-8-24)14-4-2-12(22)10-18(14)26-20/h1-4,9-10,25-26H,5-8,23-24H2
InChI Key UEAVXFIIBASFEK-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C20H20Br2N4S2
Molecular Weight 540.30 g/mol
Exact Mass 539.94756 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.98
H-Bond Acceptor 4
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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622011-16-9
2-[2-[[3-(2-Aminoethyl)-6-bromo-1H-indol-2-yl]disulfanyl]-6-bromo-1H-indol-3-yl]ethanamine
2,2'-Dithiobis[6-bromo-1H-indole-3-ethanamine
orb1701427
CHEMBL2430993
GLXC-04044
6-Bromo-2-mercaptotryptamine dimer
AKOS040747620
HY-126106
(BrMT)2, 6-Bromo-2-mercaptotryptamine dimer.

2D Structure

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2D Structure of 2-[2-[[3-(2-Aminoethyl)-6-bromo-1H-indol-2-yl]disulfanyl]-6-bromo-1H-indol-3-yl]ethanamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9849 98.49%
Caco-2 - 0.8550 85.50%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.5809 58.09%
OATP2B1 inhibitior - 0.8574 85.74%
OATP1B1 inhibitior + 0.8695 86.95%
OATP1B3 inhibitior + 0.9406 94.06%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior + 0.6750 67.50%
BSEP inhibitior + 0.7324 73.24%
P-glycoprotein inhibitior + 0.6459 64.59%
P-glycoprotein substrate - 0.7571 75.71%
CYP3A4 substrate - 0.6055 60.55%
CYP2C9 substrate - 0.6000 60.00%
CYP2D6 substrate + 0.4563 45.63%
CYP3A4 inhibition + 0.6214 62.14%
CYP2C9 inhibition - 0.5592 55.92%
CYP2C19 inhibition + 0.6723 67.23%
CYP2D6 inhibition - 0.6066 60.66%
CYP1A2 inhibition + 0.8547 85.47%
CYP2C8 inhibition + 0.6670 66.70%
CYP inhibitory promiscuity + 0.9493 94.93%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.5358 53.58%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8189 81.89%
Skin irritation - 0.7294 72.94%
Skin corrosion - 0.9029 90.29%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8624 86.24%
Micronuclear + 0.6600 66.00%
Hepatotoxicity + 0.7177 71.77%
skin sensitisation - 0.8229 82.29%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.9466 94.66%
Acute Oral Toxicity (c) III 0.5158 51.58%
Estrogen receptor binding + 0.9006 90.06%
Androgen receptor binding + 0.7422 74.22%
Thyroid receptor binding + 0.7847 78.47%
Glucocorticoid receptor binding + 0.9009 90.09%
Aromatase binding + 0.8426 84.26%
PPAR gamma + 0.8108 81.08%
Honey bee toxicity - 0.8757 87.57%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9184 91.84%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.43% 91.11%
CHEMBL240 Q12809 HERG 96.43% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.88% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 94.07% 89.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 93.16% 91.71%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 92.94% 93.24%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.57% 96.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 89.55% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.37% 95.56%
CHEMBL4581 P52732 Kinesin-like protein 1 88.19% 93.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.17% 92.94%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 87.51% 97.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.95% 97.09%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 85.45% 85.30%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 84.04% 86.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 83.94% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.15% 94.00%
CHEMBL255 P29275 Adenosine A2b receptor 82.38% 98.59%
CHEMBL1781 P11387 DNA topoisomerase I 81.92% 97.00%
CHEMBL5443 O00311 Cell division cycle 7-related protein kinase 81.80% 96.11%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.91% 97.21%
CHEMBL2581 P07339 Cathepsin D 80.83% 98.95%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 80.20% 94.01%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 21777984
LOTUS LTS0081786
wikiData Q105270745