N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-methoxyiminopropanamide

Details

• Internal ID: e1d66eb7-e574-4299-898a-4f71b4d50849
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(3,5-dibromo-4-methoxyphenyl)-2-methoxyiminopropanamide
• InChI: InChI=1S/C20H21Br3N2O4/c1-27-18-5-4-12(8-14(18)21)6-7-24-20(26)17(25-29-3)11-13-9-15(22)19(28-2)16(23)10-13/h4-5,8-10H,6-7,11H2,1-3H3,(H,24,26)
• InChI Key: NBPPBDKXJSJVJD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₁Br₃N₂O₄
• Molecular Weight: 593.10 g/mol
• Exact Mass: 591.90310 g/mol
• Topological Polar Surface Area (TPSA): 69.20 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.90
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9888	98.88%
Caco-2	+	0.5063	50.63%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.8117	81.17%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9117	91.17%
OATP1B3 inhibitior	+	0.9375	93.75%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.8908	89.08%
P-glycoprotein inhibitior	+	0.7055	70.55%
P-glycoprotein substrate	+	0.5155	51.55%
CYP3A4 substrate	+	0.5604	56.04%
CYP2C9 substrate	-	0.7907	79.07%
CYP2D6 substrate	-	0.7626	76.26%
CYP3A4 inhibition	+	0.5293	52.93%
CYP2C9 inhibition	-	0.5349	53.49%
CYP2C19 inhibition	+	0.6817	68.17%
CYP2D6 inhibition	-	0.6964	69.64%
CYP1A2 inhibition	+	0.6328	63.28%
CYP2C8 inhibition	+	0.7627	76.27%
CYP inhibitory promiscuity	+	0.6191	61.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5531	55.31%
Carcinogenicity (trinary)	Non-required	0.5893	58.93%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.9661	96.61%
Skin irritation	-	0.7873	78.73%
Skin corrosion	-	0.9339	93.39%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8500	85.00%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8583	85.83%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9257	92.57%
Acute Oral Toxicity (c)	III	0.6364	63.64%
Estrogen receptor binding	+	0.8293	82.93%
Androgen receptor binding	+	0.5835	58.35%
Thyroid receptor binding	+	0.6981	69.81%
Glucocorticoid receptor binding	+	0.6746	67.46%
Aromatase binding	+	0.6581	65.81%
PPAR gamma	+	0.8053	80.53%
Honey bee toxicity	-	0.9185	91.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5149	51.49%
Fish aquatic toxicity	+	0.9324	93.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.49%	99.17%
CHEMBL2535	P11166	Glucose transporter	93.96%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.22%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.64%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	91.30%	90.20%
CHEMBL4208	P20618	Proteasome component C5	90.31%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.13%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.24%	95.50%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	84.68%	94.01%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.93%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.98%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85324286
• LOTUS: LTS0100783
• wikiData: Q105176904