Methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate

Details

• Internal ID: f90a3b5a-1405-4559-86b3-c90c74259734
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: methyl 2-[(4-amino-2-methyl-4-oxobutanoyl)amino]benzoate
• SMILES (Canonical): CC(CC(=O)N)C(=O)NC1=CC=CC=C1C(=O)OC
• SMILES (Isomeric): CC(CC(=O)N)C(=O)NC1=CC=CC=C1C(=O)OC
• InChI: InChI=1S/C13H16N2O4/c1-8(7-11(14)16)12(17)15-10-6-4-3-5-9(10)13(18)19-2/h3-6,8H,7H2,1-2H3,(H2,14,16)(H,15,17)
• InChI Key: VISDUEJJQYPGIZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂O₄
• Molecular Weight: 264.28 g/mol
• Exact Mass: 264.11100700 g/mol
• Topological Polar Surface Area (TPSA): 98.50 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8814	88.14%
Caco-2	-	0.5496	54.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7568	75.68%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9355	93.55%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7428	74.28%
P-glycoprotein inhibitior	-	0.9457	94.57%
P-glycoprotein substrate	-	0.6971	69.71%
CYP3A4 substrate	-	0.5797	57.97%
CYP2C9 substrate	+	0.6023	60.23%
CYP2D6 substrate	-	0.8804	88.04%
CYP3A4 inhibition	-	0.9629	96.29%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.7544	75.44%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.6806	68.06%
CYP2C8 inhibition	-	0.5753	57.53%
CYP inhibitory promiscuity	-	0.8696	86.96%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7018	70.18%
Carcinogenicity (trinary)	Non-required	0.6832	68.32%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9840	98.40%
Skin irritation	-	0.9047	90.47%
Skin corrosion	-	0.9805	98.05%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5301	53.01%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5534	55.34%
skin sensitisation	-	0.9367	93.67%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.8410	84.10%
Acute Oral Toxicity (c)	III	0.6082	60.82%
Estrogen receptor binding	+	0.6227	62.27%
Androgen receptor binding	+	0.6136	61.36%
Thyroid receptor binding	-	0.7556	75.56%
Glucocorticoid receptor binding	-	0.6991	69.91%
Aromatase binding	-	0.5521	55.21%
PPAR gamma	+	0.6326	63.26%
Honey bee toxicity	-	0.9488	94.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8694	86.94%

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	97.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.74%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.32%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	88.33%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.95%	95.50%
CHEMBL2535	P11166	Glucose transporter	87.54%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.56%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.71%	100.00%
CHEMBL4179	P45984	c-Jun N-terminal kinase 2	82.93%	90.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.84%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.72%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.59%	91.07%

Plants that contains it

• Aconitum carmichaelii
• Delphinium omeiense

Cross-Links

• PubChem: 5316476
• NPASS: NPC23525
• LOTUS: LTS0148838
• wikiData: Q105286982