N-[(6-bromo-1H-indol-3-yl)methyl]-2-[2-[(6-bromo-1H-indol-3-yl)methylamino]ethyldisulfanyl]ethanamine

Details

• Internal ID: 22a7fa30-c54b-4a78-83fa-a3d70982f6c5
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: N-[(6-bromo-1H-indol-3-yl)methyl]-2-[2-[(6-bromo-1H-indol-3-yl)methylamino]ethyldisulfanyl]ethanamine
• SMILES (Canonical): C1=CC2=C(C=C1Br)NC=C2CNCCSSCCNCC3=CNC4=C3C=CC(=C4)Br
• SMILES (Isomeric): C1=CC2=C(C=C1Br)NC=C2CNCCSSCCNCC3=CNC4=C3C=CC(=C4)Br
• InChI: InChI=1S/C22H24Br2N4S2/c23-17-1-3-19-15(13-27-21(19)9-17)11-25-5-7-29-30-8-6-26-12-16-14-28-22-10-18(24)2-4-20(16)22/h1-4,9-10,13-14,25-28H,5-8,11-12H2
• InChI Key: NXYBLHZYBABGFH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄Br₂N₄S₂
• Molecular Weight: 568.40 g/mol
• Exact Mass: 567.97886 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 4.70

Synonyms

• N-[(6-bromo-1H-indol-3-yl)methyl]-2-[2-[(6-bromo-1H-indol-3-yl)methylamino]ethyldisulfanyl]ethanamine
• N,N/'-(Dithiodi-2,1-ethanediyl)bis(6-bromo-1H-indole-3-methanamine)
• DTXSID90920864
• 1H-Indole-3-methanamine, N,N'-(dithiodi-2,1-ethanediyl)bis(6-bromo-
• 2,2'-Disulfanediylbis{N-[(6-bromo-1H-indol-3-yl)methyl]ethan-1-amine}

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

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	98.13%	91.11%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	94.67%	89.62%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.57%	93.40%
CHEMBL1951	P21397	Monoamine oxidase A	93.43%	91.49%
CHEMBL2916	O14746	Telomerase reverse transcriptase	91.97%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.30%	88.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.90%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.54%	94.01%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	86.13%	85.30%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	85.82%	90.71%
CHEMBL4208	P20618	Proteasome component C5	85.60%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.56%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	84.48%	92.88%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.29%	94.00%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	83.82%	96.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.49%	97.23%
CHEMBL240	Q12809	HERG	83.22%	89.76%
CHEMBL4105832	P38919	Eukaryotic initiation factor 4A-III	81.59%	93.50%
CHEMBL3959	P16083	Quinone reductase 2	81.31%	89.49%
CHEMBL1781	P11387	DNA topoisomerase I	81.28%	97.00%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	81.11%	93.24%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.67%	94.23%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.19%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 188672
• LOTUS: LTS0072749
• wikiData: Q82893580