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

Details

• Internal ID: 63607ff2-5172-49a5-ad9e-0a2710d25504
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles
• IUPAC Name: 2,4,6-tribromo-3-(4,6-dibromo-2-methylsulfanyl-1H-indol-3-yl)-1H-indole
• InChI: InChI=1S/C17H9Br5N2S/c1-25-17-15(13-9(21)3-7(19)5-11(13)24-17)14-12-8(20)2-6(18)4-10(12)23-16(14)22/h2-5,23-24H,1H3
• InChI Key: PKNNFPCGUOUIQB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₉Br₅N₂S
• Molecular Weight: 672.90 g/mol
• Exact Mass: 671.63623 g/mol
• Topological Polar Surface Area (TPSA): 56.90 Ų
• XlogP: 8.40
• Atomic LogP (AlogP): 8.85
• H-Bond Acceptor: 1
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	-	0.7206	72.06%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.4269	42.69%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8728	87.28%
P-glycoprotein inhibitior	-	0.6185	61.85%
P-glycoprotein substrate	-	0.8089	80.89%
CYP3A4 substrate	-	0.5540	55.40%
CYP2C9 substrate	-	0.7980	79.80%
CYP2D6 substrate	-	0.6858	68.58%
CYP3A4 inhibition	+	0.7629	76.29%
CYP2C9 inhibition	+	0.8899	88.99%
CYP2C19 inhibition	+	0.9277	92.77%
CYP2D6 inhibition	-	0.8086	80.86%
CYP1A2 inhibition	+	0.9606	96.06%
CYP2C8 inhibition	-	0.7310	73.10%
CYP inhibitory promiscuity	+	0.9858	98.58%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8237	82.37%
Carcinogenicity (trinary)	Non-required	0.5112	51.12%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7144	71.44%
Skin irritation	-	0.7071	70.71%
Skin corrosion	-	0.9347	93.47%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6685	66.85%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8278	82.78%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6864	68.64%
Acute Oral Toxicity (c)	II	0.3770	37.70%
Estrogen receptor binding	+	0.7837	78.37%
Androgen receptor binding	+	0.7512	75.12%
Thyroid receptor binding	+	0.7357	73.57%
Glucocorticoid receptor binding	+	0.8542	85.42%
Aromatase binding	+	0.8256	82.56%
PPAR gamma	+	0.8893	88.93%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.7500	75.00%
Fish aquatic toxicity	+	0.9803	98.03%

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	96.60%	94.45%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	90.46%	85.30%
CHEMBL230	P35354	Cyclooxygenase-2	89.34%	89.63%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	88.29%	93.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.50%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.16%	95.56%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	86.42%	81.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.61%	96.09%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.23%	91.79%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	85.03%	80.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.22%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.73%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21778364
• LOTUS: LTS0032418
• wikiData: Q105210518