4,6-dibromo-3-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-2-methylsulfanyl-1H-indole

Details

• Internal ID: a2645368-986c-4b7c-9c4a-6d57a4f8624c
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 4,6-dibromo-3-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-2-methylsulfanyl-1H-indole
• InChI: InChI=1S/C18H12Br4N2S2/c1-25-17-15(13-9(21)3-7(19)5-11(13)23-17)16-14-10(22)4-8(20)6-12(14)24-18(16)26-2/h3-6,23-24H,1-2H3
• InChI Key: QNTLNHPFWSOPFW-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₂Br₄N₂S₂
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.71344 g/mol
• Topological Polar Surface Area (TPSA): 82.20 Ų
• XlogP: 8.30
• Atomic LogP (AlogP): 8.81
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9948	99.48%
Caco-2	-	0.6338	63.38%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4798	47.98%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9080	90.80%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9111	91.11%
P-glycoprotein inhibitior	-	0.5069	50.69%
P-glycoprotein substrate	-	0.8424	84.24%
CYP3A4 substrate	-	0.6227	62.27%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.6858	68.58%
CYP3A4 inhibition	+	0.6994	69.94%
CYP2C9 inhibition	+	0.8498	84.98%
CYP2C19 inhibition	+	0.9354	93.54%
CYP2D6 inhibition	-	0.7640	76.40%
CYP1A2 inhibition	+	0.9538	95.38%
CYP2C8 inhibition	-	0.7826	78.26%
CYP inhibitory promiscuity	+	0.9849	98.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8319	83.19%
Carcinogenicity (trinary)	Non-required	0.4640	46.40%
Eye corrosion	-	0.9873	98.73%
Eye irritation	-	0.6377	63.77%
Skin irritation	-	0.7208	72.08%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7253	72.53%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5927	59.27%
skin sensitisation	-	0.8258	82.58%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.6750	67.50%
Nephrotoxicity	-	0.6455	64.55%
Acute Oral Toxicity (c)	III	0.3763	37.63%
Estrogen receptor binding	+	0.8383	83.83%
Androgen receptor binding	+	0.8232	82.32%
Thyroid receptor binding	+	0.7798	77.98%
Glucocorticoid receptor binding	+	0.8111	81.11%
Aromatase binding	+	0.8706	87.06%
PPAR gamma	+	0.8969	89.69%
Honey bee toxicity	-	0.9014	90.14%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7900	79.00%
Fish aquatic toxicity	+	0.9832	98.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.36%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.66%	96.09%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	87.74%	93.24%
CHEMBL230	P35354	Cyclooxygenase-2	87.53%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.23%	91.11%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.98%	80.33%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	83.31%	81.14%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.82%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.20%	94.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.02%	91.79%
CHEMBL4208	P20618	Proteasome component C5	80.27%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14503993
• LOTUS: LTS0091170
• wikiData: Q105224648