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

Details

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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

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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

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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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

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Aconitum carmichaelii
Delphinium omeiense

Cross-Links

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PubChem 5316476
NPASS NPC23525
LOTUS LTS0148838
wikiData Q105286982