7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(hexadecanoylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide

Details

• Internal ID: 2c317233-c63b-4c4c-a483-b1c6f570ae26
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 7,9-dibromo-N-[2-[3,5-dibromo-4-[3-(hexadecanoylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
• InChI: InChI=1S/C37H53Br4N3O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17-31(45)42-19-16-21-49-33-27(38)22-26(23-28(33)39)18-20-43-36(47)30-25-37(50-44-30)24-29(40)34(48-2)32(41)35(37)46/h22-24,35,46H,3-21,25H2,1-2H3,(H,42,45)(H,43,47)
• InChI Key: FTTKFBVNRPXAKA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₃Br₄N₃O₆
• Molecular Weight: 955.40 g/mol
• Exact Mass: 955.06269 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 9.66
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	-	0.8590	85.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5519	55.19%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8602	86.02%
OATP1B3 inhibitior	+	0.9328	93.28%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8943	89.43%
P-glycoprotein inhibitior	+	0.7115	71.15%
P-glycoprotein substrate	+	0.7972	79.72%
CYP3A4 substrate	+	0.7190	71.90%
CYP2C9 substrate	-	0.8022	80.22%
CYP2D6 substrate	-	0.7963	79.63%
CYP3A4 inhibition	+	0.5184	51.84%
CYP2C9 inhibition	-	0.6902	69.02%
CYP2C19 inhibition	-	0.6192	61.92%
CYP2D6 inhibition	-	0.8027	80.27%
CYP1A2 inhibition	-	0.7644	76.44%
CYP2C8 inhibition	+	0.8111	81.11%
CYP inhibitory promiscuity	-	0.7086	70.86%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7210	72.10%
Carcinogenicity (trinary)	Non-required	0.5006	50.06%
Eye corrosion	-	0.9811	98.11%
Eye irritation	-	0.9094	90.94%
Skin irritation	-	0.7491	74.91%
Skin corrosion	-	0.9170	91.70%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7758	77.58%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	-	0.5250	52.50%
skin sensitisation	-	0.8186	81.86%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7414	74.14%
Acute Oral Toxicity (c)	III	0.5925	59.25%
Estrogen receptor binding	+	0.7768	77.68%
Androgen receptor binding	+	0.7153	71.53%
Thyroid receptor binding	-	0.5136	51.36%
Glucocorticoid receptor binding	+	0.5945	59.45%
Aromatase binding	+	0.6735	67.35%
PPAR gamma	+	0.6577	65.77%
Honey bee toxicity	-	0.8136	81.36%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.7724	77.24%
Fish aquatic toxicity	+	0.9743	97.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	99.20%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.14%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.14%	95.17%
CHEMBL240	Q12809	HERG	99.09%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.91%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.30%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.02%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	94.89%	94.73%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	92.80%	95.34%
CHEMBL221	P23219	Cyclooxygenase-1	91.85%	90.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.34%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.68%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.42%	89.34%
CHEMBL230	P35354	Cyclooxygenase-2	88.75%	89.63%
CHEMBL3891	P07384	Calpain 1	88.26%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.12%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.15%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.45%	96.90%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	85.88%	89.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	85.62%	92.08%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.42%	92.88%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.30%	92.62%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.46%	82.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.18%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	84.04%	94.75%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.49%	85.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.84%	90.71%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.75%	80.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.55%	89.67%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.10%	100.00%
CHEMBL2535	P11166	Glucose transporter	81.09%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.02%	90.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.69%	96.77%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.63%	93.00%
CHEMBL3180	O00748	Carboxylesterase 2	80.01%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73837776
• LOTUS: LTS0227737
• wikiData: Q105001295