[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate

Details

• Internal ID: 94b91deb-5ea7-4d6b-8415-c7b618b56a46
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives > Brominated biphenyls > Polybrominated biphenyls
• IUPAC Name: [2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-[3-bromo-5-[3-bromo-5-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
• InChI: InChI=1S/C44H46Br4N8O15S5/c45-29-15-23(1-3-37(29)57)19-33(53-64)41(60)49-5-9-72-74-11-7-51-43(62)35(55-66)21-25-13-27(39(58)31(47)17-25)28-14-26(18-32(48)40(28)59)22-36(56-67)44(63)52-8-12-75-73-10-6-50-42(61)34(54-65)20-24-2-4-38(30(46)16-24)71-76(68,69)70/h1-4,13-18,57-59,64-67H,5-12,19-22H2,(H,49,60)(H,50,61)(H,51,62)(H,52,63)(H,68,69,70)/b53-33+,54-34+,55-35+,56-36+
• InChI Key: RKHLMXBMCINETN-QEYYFATHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₄₆Br₄N₈O₁₅S₅
• Molecular Weight: 1406.80 g/mol
• Exact Mass: 1405.83787 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: 8.70
• Atomic LogP (AlogP): 6.82
• H-Bond Acceptor: 22
• H-Bond Donor: 12
• Rotatable Bonds: 29

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8824	88.24%
Caco-2	-	0.8557	85.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6405	64.05%
OATP2B1 inhibitior	-	0.7174	71.74%
OATP1B1 inhibitior	+	0.8560	85.60%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.8662	86.62%
P-glycoprotein inhibitior	+	0.7446	74.46%
P-glycoprotein substrate	-	0.5151	51.51%
CYP3A4 substrate	+	0.6275	62.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8342	83.42%
CYP3A4 inhibition	-	0.8016	80.16%
CYP2C9 inhibition	-	0.6415	64.15%
CYP2C19 inhibition	-	0.5981	59.81%
CYP2D6 inhibition	-	0.8122	81.22%
CYP1A2 inhibition	-	0.6283	62.83%
CYP2C8 inhibition	+	0.6729	67.29%
CYP inhibitory promiscuity	+	0.5182	51.82%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.7081	70.81%
Carcinogenicity (trinary)	Non-required	0.5970	59.70%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.8975	89.75%
Skin irritation	-	0.7531	75.31%
Skin corrosion	-	0.9078	90.78%
Ames mutagenesis	-	0.5496	54.96%
Human Ether-a-go-go-Related Gene inhibition	-	0.4231	42.31%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8267	82.67%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.8502	85.02%
Acute Oral Toxicity (c)	III	0.5782	57.82%
Estrogen receptor binding	+	0.7439	74.39%
Androgen receptor binding	+	0.8015	80.15%
Thyroid receptor binding	+	0.6138	61.38%
Glucocorticoid receptor binding	+	0.6184	61.84%
Aromatase binding	+	0.6659	66.59%
PPAR gamma	+	0.7120	71.20%
Honey bee toxicity	-	0.7764	77.64%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5450	54.50%
Fish aquatic toxicity	+	0.9903	99.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL3788	O00444	Serine/threonine-protein kinase PLK4	93.32%	83.65%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.31%	85.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.71%	92.88%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.67%	96.09%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.61%	90.24%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	89.54%	92.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.16%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.11%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.09%	91.11%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.76%	96.95%
CHEMBL205	P00918	Carbonic anhydrase II	86.67%	98.44%
CHEMBL1255126	O15151	Protein Mdm4	86.47%	90.20%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.80%	96.38%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	85.69%	94.42%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.73%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.51%	90.71%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.64%	95.17%
CHEMBL2535	P11166	Glucose transporter	83.48%	98.75%
CHEMBL2104	Q99571	P2X purinoceptor 4	83.39%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.92%	86.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.83%	95.50%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	82.04%	89.76%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.39%	91.24%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.00%	99.15%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.93%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	80.63%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10772822
• LOTUS: LTS0041999
• wikiData: Q105238432