7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(13-methyltetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide

Details

• Internal ID: 632045c0-6ba6-43b1-8ffb-5ffad7401da0
• Taxonomy: Benzenoids > Phenol ethers
• IUPAC Name: 7,9-dibromo-N-[3-[2,6-dibromo-4-[2-(13-methyltetradecanoylamino)ethyl]phenoxy]propyl]-4-hydroxy-8-methoxy-1,11-dioxa-2-azaspiro[4.6]undeca-2,7,9-triene-3-carboxamide
• SMILES (Canonical): CC(C)CCCCCCCCCCCC(=O)NCCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2O)CC(=C(C(=CO3)Br)OC)Br)Br
• SMILES (Isomeric): CC(C)CCCCCCCCCCCC(=O)NCCC1=CC(=C(C(=C1)Br)OCCCNC(=O)C2=NOC3(C2O)CC(=C(C(=CO3)Br)OC)Br)Br
• InChI: InChI=1S/C36H51Br4N3O7/c1-24(2)14-11-9-7-5-4-6-8-10-12-15-30(44)41-18-16-25-20-26(37)33(27(38)21-25)48-19-13-17-42-35(46)31-34(45)36(50-43-31)22-28(39)32(47-3)29(40)23-49-36/h20-21,23-24,34,45H,4-19,22H2,1-3H3,(H,41,44)(H,42,46)
• InChI Key: KPQUCGYIVZVWTG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₁Br₄N₃O₇
• Molecular Weight: 957.40 g/mol
• Exact Mass: 957.04195 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: 10.80
• Atomic LogP (AlogP): 9.06
• H-Bond Acceptor: 8
• H-Bond Donor: 3
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9019	90.19%
Caco-2	-	0.8490	84.90%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.4595	45.95%
OATP2B1 inhibitior	-	0.5792	57.92%
OATP1B1 inhibitior	+	0.8755	87.55%
OATP1B3 inhibitior	+	0.9301	93.01%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9551	95.51%
P-glycoprotein inhibitior	+	0.7479	74.79%
P-glycoprotein substrate	+	0.8260	82.60%
CYP3A4 substrate	+	0.7380	73.80%
CYP2C9 substrate	+	0.5820	58.20%
CYP2D6 substrate	-	0.8123	81.23%
CYP3A4 inhibition	+	0.6527	65.27%
CYP2C9 inhibition	-	0.6958	69.58%
CYP2C19 inhibition	-	0.6390	63.90%
CYP2D6 inhibition	-	0.8510	85.10%
CYP1A2 inhibition	-	0.7772	77.72%
CYP2C8 inhibition	+	0.7198	71.98%
CYP inhibitory promiscuity	-	0.8101	81.01%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7022	70.22%
Carcinogenicity (trinary)	Non-required	0.5157	51.57%
Eye corrosion	-	0.9796	97.96%
Eye irritation	-	0.9100	91.00%
Skin irritation	-	0.7503	75.03%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5293	52.93%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8196	81.96%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.9365	93.65%
Acute Oral Toxicity (c)	III	0.5779	57.79%
Estrogen receptor binding	+	0.7921	79.21%
Androgen receptor binding	+	0.7124	71.24%
Thyroid receptor binding	+	0.5163	51.63%
Glucocorticoid receptor binding	+	0.6336	63.36%
Aromatase binding	+	0.6929	69.29%
PPAR gamma	+	0.6919	69.19%
Honey bee toxicity	-	0.7339	73.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6324	63.24%
Fish aquatic toxicity	+	0.9713	97.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.81%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.95%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.46%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.27%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.63%	94.45%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	96.98%	95.34%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	96.81%	90.24%
CHEMBL3401	O75469	Pregnane X receptor	96.03%	94.73%
CHEMBL2179	P04062	Beta-glucocerebrosidase	95.37%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.81%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.90%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.72%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	93.47%	94.75%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	91.79%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.22%	91.24%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	89.70%	96.25%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	89.55%	89.67%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	89.03%	97.33%
CHEMBL4302	P08183	P-glycoprotein 1	88.53%	92.98%
CHEMBL221	P23219	Cyclooxygenase-1	88.35%	90.17%
CHEMBL3891	P07384	Calpain 1	87.92%	93.04%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	87.04%	89.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.83%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.92%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.37%	97.21%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.23%	96.77%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.75%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.61%	91.07%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.50%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.39%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.32%	93.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.03%	96.90%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.62%	89.34%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.30%	98.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.16%	86.33%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	82.29%	85.94%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL2535	P11166	Glucose transporter	81.70%	98.75%
CHEMBL5028	O14672	ADAM10	80.55%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73811717
• LOTUS: LTS0238593
• wikiData: Q105144341