N,N'-bis[2-(3,5-diiodo-4-methoxyphenyl)ethyl]oxamide

Details

• Internal ID: 0ec8b578-4549-4d06-84db-1bf1332b7ca4
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides
• IUPAC Name: N,N'-bis[2-(3,5-diiodo-4-methoxyphenyl)ethyl]oxamide
• InChI: InChI=1S/C20H20I4N2O4/c1-29-17-13(21)7-11(8-14(17)22)3-5-25-19(27)20(28)26-6-4-12-9-15(23)18(30-2)16(24)10-12/h7-10H,3-6H2,1-2H3,(H,25,27)(H,26,28)
• InChI Key: HQACVRWWRXTHJY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀I₄N₂O₄
• Molecular Weight: 860.00 g/mol
• Exact Mass: 859.7602 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 5.70
• Atomic LogP (AlogP): 4.14
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6571	65.71%
Caco-2	-	0.7290	72.90%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7643	76.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8634	86.34%
OATP1B3 inhibitior	+	0.9461	94.61%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6943	69.43%
P-glycoprotein inhibitior	+	0.7127	71.27%
P-glycoprotein substrate	-	0.7327	73.27%
CYP3A4 substrate	-	0.6160	61.60%
CYP2C9 substrate	-	0.7890	78.90%
CYP2D6 substrate	-	0.7739	77.39%
CYP3A4 inhibition	-	0.5341	53.41%
CYP2C9 inhibition	-	0.6690	66.90%
CYP2C19 inhibition	+	0.6851	68.51%
CYP2D6 inhibition	-	0.8824	88.24%
CYP1A2 inhibition	-	0.5891	58.91%
CYP2C8 inhibition	+	0.4730	47.30%
CYP inhibitory promiscuity	+	0.6167	61.67%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7459	74.59%
Carcinogenicity (trinary)	Non-required	0.6725	67.25%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8301	83.01%
Skin irritation	-	0.7766	77.66%
Skin corrosion	-	0.9368	93.68%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6545	65.45%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.6698	66.98%
skin sensitisation	-	0.8962	89.62%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7653	76.53%
Acute Oral Toxicity (c)	III	0.6999	69.99%
Estrogen receptor binding	+	0.7359	73.59%
Androgen receptor binding	+	0.5307	53.07%
Thyroid receptor binding	+	0.6630	66.30%
Glucocorticoid receptor binding	+	0.6695	66.95%
Aromatase binding	+	0.6185	61.85%
PPAR gamma	+	0.6997	69.97%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.8244	82.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.25%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.65%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.37%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.95%	96.95%
CHEMBL4208	P20618	Proteasome component C5	82.56%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.71%	96.00%
CHEMBL2535	P11166	Glucose transporter	80.39%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.14%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102483166
• LOTUS: LTS0019970
• wikiData: Q105032111