2-[(2-oxo-1H-quinoline-4-carbonyl)amino]butanedioic acid

Details

• Internal ID: d50a3281-20c5-4d1d-87b5-a88b442add91
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Aspartic acid and derivatives
• IUPAC Name: 2-[(2-oxo-1H-quinoline-4-carbonyl)amino]butanedioic acid
• InChI: InChI=1S/C14H12N2O6/c17-11-5-8(7-3-1-2-4-9(7)15-11)13(20)16-10(14(21)22)6-12(18)19/h1-5,10H,6H2,(H,15,17)(H,16,20)(H,18,19)(H,21,22)
• InChI Key: BYSCNVOECWFNOS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₂N₂O₆
• Molecular Weight: 304.25 g/mol
• Exact Mass: 304.06953611 g/mol
• Topological Polar Surface Area (TPSA): 133.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): 0.19
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8090	80.90%
Caco-2	-	0.9051	90.51%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5757	57.57%
OATP2B1 inhibitior	-	0.8610	86.10%
OATP1B1 inhibitior	+	0.8996	89.96%
OATP1B3 inhibitior	+	0.9465	94.65%
MATE1 inhibitior	-	0.8809	88.09%
OCT2 inhibitior	-	0.9817	98.17%
BSEP inhibitior	-	0.8701	87.01%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8285	82.85%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8490	84.90%
CYP3A4 inhibition	-	0.9602	96.02%
CYP2C9 inhibition	-	0.8559	85.59%
CYP2C19 inhibition	-	0.9602	96.02%
CYP2D6 inhibition	-	0.9358	93.58%
CYP1A2 inhibition	-	0.8491	84.91%
CYP2C8 inhibition	-	0.8561	85.61%
CYP inhibitory promiscuity	-	0.9595	95.95%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9223	92.23%
Carcinogenicity (trinary)	Non-required	0.6910	69.10%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.9651	96.51%
Skin irritation	-	0.8420	84.20%
Skin corrosion	-	0.9749	97.49%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7279	72.79%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8987	89.87%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6244	62.44%
Acute Oral Toxicity (c)	III	0.6664	66.64%
Estrogen receptor binding	-	0.5840	58.40%
Androgen receptor binding	+	0.7807	78.07%
Thyroid receptor binding	-	0.8710	87.10%
Glucocorticoid receptor binding	-	0.4830	48.30%
Aromatase binding	-	0.6174	61.74%
PPAR gamma	-	0.5272	52.72%
Honey bee toxicity	-	0.9152	91.52%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	-	0.6875	68.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.90%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.78%	94.45%
CHEMBL1255126	O15151	Protein Mdm4	92.67%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.79%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.69%	94.23%
CHEMBL2535	P11166	Glucose transporter	88.97%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.36%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.31%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	86.15%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.75%	94.62%
CHEMBL4531	P17931	Galectin-3	83.94%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 155944092
• LOTUS: LTS0127282
• wikiData: Q105101841