(2S)-4-[(E)-2-(carboxymethylamino)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid

Details

• Internal ID: b06121cd-44db-4935-ba99-c0b63c06662f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: (2S)-4-[(E)-2-(carboxymethylamino)ethenyl]-2,3-dihydropyridine-2,6-dicarboxylic acid
• InChI: InChI=1S/C11H12N2O6/c14-9(15)5-12-2-1-6-3-7(10(16)17)13-8(4-6)11(18)19/h1-3,8,12H,4-5H2,(H,14,15)(H,16,17)(H,18,19)/b2-1+/t8-/m0/s1
• InChI Key: VJIMPUXYHCVBGR-CMLYIYFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O₆
• Molecular Weight: 268.22 g/mol
• Exact Mass: 268.06953611 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.52
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6368	63.68%
Caco-2	-	0.8856	88.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7582	75.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9192	91.92%
OATP1B3 inhibitior	+	0.9462	94.62%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9609	96.09%
P-glycoprotein inhibitior	-	0.9769	97.69%
P-glycoprotein substrate	-	0.8363	83.63%
CYP3A4 substrate	-	0.5796	57.96%
CYP2C9 substrate	-	0.8077	80.77%
CYP2D6 substrate	-	0.8303	83.03%
CYP3A4 inhibition	-	0.9483	94.83%
CYP2C9 inhibition	-	0.8865	88.65%
CYP2C19 inhibition	-	0.8915	89.15%
CYP2D6 inhibition	-	0.8997	89.97%
CYP1A2 inhibition	-	0.8399	83.99%
CYP2C8 inhibition	-	0.7819	78.19%
CYP inhibitory promiscuity	-	0.9927	99.27%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8613	86.13%
Carcinogenicity (trinary)	Non-required	0.7042	70.42%
Eye corrosion	-	0.9755	97.55%
Eye irritation	-	0.8695	86.95%
Skin irritation	-	0.7349	73.49%
Skin corrosion	-	0.8916	89.16%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8943	89.43%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	-	0.5823	58.23%
skin sensitisation	-	0.8284	82.84%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7030	70.30%
Acute Oral Toxicity (c)	III	0.5953	59.53%
Estrogen receptor binding	-	0.8890	88.90%
Androgen receptor binding	-	0.4930	49.30%
Thyroid receptor binding	-	0.7469	74.69%
Glucocorticoid receptor binding	-	0.5621	56.21%
Aromatase binding	-	0.6636	66.36%
PPAR gamma	-	0.5924	59.24%
Honey bee toxicity	-	0.9392	93.92%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8373	83.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	97.31%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.85%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.76%	89.34%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.15%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.58%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.16%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.23%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.15%	96.00%

Plants that contains it

• Portulaca grandiflora

Cross-Links

• PubChem: 5281214
• LOTUS: LTS0260625
• wikiData: Q105287278