2-Pyruvoylaminobenzamide

Details

• Internal ID: 1254e836-c9d3-4523-a65c-eabd5700216f
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives
• IUPAC Name: 2-(2-oxopropanoylamino)benzamide
• SMILES (Canonical): CC(=O)C(=O)NC1=CC=CC=C1C(=O)N
• SMILES (Isomeric): CC(=O)C(=O)NC1=CC=CC=C1C(=O)N
• InChI: InChI=1S/C10H10N2O3/c1-6(13)10(15)12-8-5-3-2-4-7(8)9(11)14/h2-5H,1H3,(H2,11,14)(H,12,15)
• InChI Key: RRSJLGLCJLRXGJ-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₂O₃
• Molecular Weight: 206.20 g/mol
• Exact Mass: 206.06914219 g/mol
• Topological Polar Surface Area (TPSA): 89.30 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 0.31
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 18326-62-0
• 2-(2-oxopropanoylamino)benzamide
• Pyruvanilide, 2'-carbamoyl-
• UNII-9S7SJ626OL
• 9S7SJ626OL
• Benzamide, 2-((1,2-dioxopropyl)amino)-
• 2-pyruvylaminobenzamide
• 2-(2-Oxopropanamido)benzamide
• DTXSID90512925
• CHEBI:212416
• Q27273044

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8206	82.06%
Caco-2	+	0.5792	57.92%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8013	80.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9780	97.80%
OATP1B3 inhibitior	+	0.9530	95.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8731	87.31%
P-glycoprotein inhibitior	-	0.9843	98.43%
P-glycoprotein substrate	-	0.8667	86.67%
CYP3A4 substrate	-	0.6965	69.65%
CYP2C9 substrate	-	0.5954	59.54%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.9394	93.94%
CYP2C9 inhibition	-	0.8187	81.87%
CYP2C19 inhibition	+	0.5303	53.03%
CYP2D6 inhibition	-	0.9787	97.87%
CYP1A2 inhibition	+	0.6205	62.05%
CYP2C8 inhibition	-	0.7796	77.96%
CYP inhibitory promiscuity	-	0.6922	69.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7666	76.66%
Carcinogenicity (trinary)	Non-required	0.7097	70.97%
Eye corrosion	-	0.9713	97.13%
Eye irritation	-	0.5294	52.94%
Skin irritation	-	0.8481	84.81%
Skin corrosion	-	0.9875	98.75%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8332	83.32%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8329	83.29%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.6556	65.56%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.7949	79.49%
Acute Oral Toxicity (c)	III	0.4957	49.57%
Estrogen receptor binding	-	0.7450	74.50%
Androgen receptor binding	+	0.5753	57.53%
Thyroid receptor binding	-	0.5454	54.54%
Glucocorticoid receptor binding	-	0.5081	50.81%
Aromatase binding	-	0.5133	51.33%
PPAR gamma	-	0.8064	80.64%
Honey bee toxicity	-	0.9795	97.95%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.5572	55.72%

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	93.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.73%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.65%	95.56%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.91%	87.67%
CHEMBL2535	P11166	Glucose transporter	83.50%	98.75%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	82.96%	80.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.61%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.27%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.09%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 12917726
• LOTUS: LTS0271786
• wikiData: Q27273044