N'-[2-(3-bromo-4-hydroxyphenyl)ethyl]oxamide

Details

• Internal ID: 370af75e-30e1-4ef5-bd41-b02bd780239c
• 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'-[2-(3-bromo-4-hydroxyphenyl)ethyl]oxamide
• InChI: InChI=1S/C10H11BrN2O3/c11-7-5-6(1-2-8(7)14)3-4-13-10(16)9(12)15/h1-2,5,14H,3-4H2,(H2,12,15)(H,13,16)
• InChI Key: JHMFUOWCGIULBS-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁BrN₂O₃
• Molecular Weight: 287.11 g/mol
• Exact Mass: 285.99530 g/mol
• Topological Polar Surface Area (TPSA): 92.40 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9365	93.65%
Caco-2	-	0.5937	59.37%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6336	63.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9329	93.29%
P-glycoprotein inhibitior	-	0.9736	97.36%
P-glycoprotein substrate	-	0.6261	62.61%
CYP3A4 substrate	-	0.6162	61.62%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.8021	80.21%
CYP2C9 inhibition	-	0.8565	85.65%
CYP2C19 inhibition	-	0.6342	63.42%
CYP2D6 inhibition	-	0.8907	89.07%
CYP1A2 inhibition	-	0.6042	60.42%
CYP2C8 inhibition	-	0.6619	66.19%
CYP inhibitory promiscuity	-	0.8450	84.50%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6864	68.64%
Carcinogenicity (trinary)	Non-required	0.6883	68.83%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.7929	79.29%
Skin irritation	-	0.7368	73.68%
Skin corrosion	-	0.9179	91.79%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8058	80.58%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.7958	79.58%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.9081	90.81%
Acute Oral Toxicity (c)	III	0.7386	73.86%
Estrogen receptor binding	-	0.6064	60.64%
Androgen receptor binding	+	0.6628	66.28%
Thyroid receptor binding	-	0.6621	66.21%
Glucocorticoid receptor binding	-	0.5128	51.28%
Aromatase binding	+	0.5332	53.32%
PPAR gamma	-	0.6851	68.51%
Honey bee toxicity	-	0.9390	93.90%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5803	58.03%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.86%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.65%	96.09%
CHEMBL3959	P16083	Quinone reductase 2	90.88%	89.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.74%	94.45%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	88.73%	94.01%
CHEMBL4208	P20618	Proteasome component C5	88.08%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.11%	90.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.04%	94.00%
CHEMBL205	P00918	Carbonic anhydrase II	82.26%	98.44%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	82.04%	89.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.03%	96.37%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.24%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10708395
• LOTUS: LTS0071086
• wikiData: Q105128085