2-Azaniumyl-2-(5-carboxy-2-oxopyrrolidin-3-yl)acetate

Details

• Internal ID: 543bcedf-46ad-457e-b0ff-e9903d079d00
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Proline and derivatives
• IUPAC Name: 2-azaniumyl-2-(5-carboxy-2-oxopyrrolidin-3-yl)acetate
• SMILES (Canonical): C1C(C(=O)NC1C(=O)O)C(C(=O)[O-])[NH3+]
• SMILES (Isomeric): C1C(C(=O)NC1C(=O)O)C(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H10N2O5/c8-4(7(13)14)2-1-3(6(11)12)9-5(2)10/h2-4H,1,8H2,(H,9,10)(H,11,12)(H,13,14)
• InChI Key: QEFCFJFZZLNSPP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₀N₂O₅
• Molecular Weight: 202.16 g/mol
• Exact Mass: 202.05897142 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -4.06
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6164	61.64%
Caco-2	-	0.9851	98.51%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6199	61.99%
OATP2B1 inhibitior	-	0.8531	85.31%
OATP1B1 inhibitior	+	0.9464	94.64%
OATP1B3 inhibitior	+	0.9420	94.20%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9777	97.77%
P-glycoprotein inhibitior	-	0.9933	99.33%
P-glycoprotein substrate	-	0.7383	73.83%
CYP3A4 substrate	-	0.5919	59.19%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8324	83.24%
CYP3A4 inhibition	-	0.9854	98.54%
CYP2C9 inhibition	-	0.9632	96.32%
CYP2C19 inhibition	-	0.9709	97.09%
CYP2D6 inhibition	-	0.9521	95.21%
CYP1A2 inhibition	-	0.9326	93.26%
CYP2C8 inhibition	-	0.9584	95.84%
CYP inhibitory promiscuity	-	0.9957	99.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.7414	74.14%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.9227	92.27%
Skin irritation	-	0.7818	78.18%
Skin corrosion	-	0.9573	95.73%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7799	77.99%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.7500	75.00%
skin sensitisation	-	0.9074	90.74%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6789	67.89%
Acute Oral Toxicity (c)	III	0.5810	58.10%
Estrogen receptor binding	-	0.8962	89.62%
Androgen receptor binding	-	0.6809	68.09%
Thyroid receptor binding	-	0.7332	73.32%
Glucocorticoid receptor binding	-	0.5841	58.41%
Aromatase binding	-	0.8577	85.77%
PPAR gamma	-	0.7210	72.10%
Honey bee toxicity	-	0.9085	90.85%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.7981	79.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	91.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.46%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.10%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.85%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.59%	91.11%

Plants that contains it

• Pentaclethra macrophylla

Cross-Links

• PubChem: 5231917
• LOTUS: LTS0192982
• wikiData: Q82953854