6-bromo-3-[(6-bromo-1H-indol-3-yl)sulfonyl]indole-1-carboxylic acid

Details

• Internal ID: 975c0969-d5e0-4d0a-9025-f76eb1c44f68
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indolecarboxylic acids and derivatives > Indolecarboxylic acids
• IUPAC Name: 6-bromo-3-[(6-bromo-1H-indol-3-yl)sulfonyl]indole-1-carboxylic acid
• InChI: InChI=1S/C17H10Br2N2O4S/c18-9-1-3-11-13(5-9)20-7-15(11)26(24,25)16-8-21(17(22)23)14-6-10(19)2-4-12(14)16/h1-8,20H,(H,22,23)
• InChI Key: ZRVCURNENLCSAI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₀Br₂N₂O₄S
• Molecular Weight: 498.10 g/mol
• Exact Mass: 497.87075 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 5.01
• H-Bond Acceptor: 4
• 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	+	0.7462	74.62%
Caco-2	-	0.6321	63.21%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.4062	40.62%
OATP2B1 inhibitior	-	0.5689	56.89%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9399	93.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.6407	64.07%
P-glycoprotein inhibitior	-	0.8393	83.93%
P-glycoprotein substrate	-	0.8316	83.16%
CYP3A4 substrate	-	0.5303	53.03%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	-	0.6984	69.84%
CYP2C9 inhibition	-	0.5801	58.01%
CYP2C19 inhibition	-	0.6264	62.64%
CYP2D6 inhibition	-	0.8561	85.61%
CYP1A2 inhibition	-	0.6260	62.60%
CYP2C8 inhibition	-	0.7836	78.36%
CYP inhibitory promiscuity	-	0.8675	86.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.5734	57.34%
Carcinogenicity (trinary)	Non-required	0.5433	54.33%
Eye corrosion	-	0.9668	96.68%
Eye irritation	-	0.9611	96.11%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9185	91.85%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6387	63.87%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8421	84.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7553	75.53%
Nephrotoxicity	-	0.8736	87.36%
Acute Oral Toxicity (c)	III	0.5792	57.92%
Estrogen receptor binding	+	0.5754	57.54%
Androgen receptor binding	+	0.6348	63.48%
Thyroid receptor binding	-	0.5795	57.95%
Glucocorticoid receptor binding	+	0.6305	63.05%
Aromatase binding	+	0.5817	58.17%
PPAR gamma	+	0.6566	65.66%
Honey bee toxicity	-	0.8896	88.96%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9968	99.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.20%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.67%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.60%	89.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.36%	95.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.30%	89.62%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	84.62%	89.44%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.55%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL2216739	Q92523	Carnitine O-palmitoyltransferase 1, muscle isoform	83.14%	88.33%
CHEMBL255	P29275	Adenosine A2b receptor	80.50%	98.59%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.25%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11799485
• LOTUS: LTS0260925
• wikiData: Q105382270