(3-Amino-1-carboxypropyl)oxamic acid

Details

• Internal ID: cbc62ade-ca36-41dd-8088-bc16d7c25efe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 4-amino-2-(oxaloamino)butanoic acid
• SMILES (Canonical): C(CN)C(C(=O)O)NC(=O)C(=O)O
• SMILES (Isomeric): C(CN)C(C(=O)O)NC(=O)C(=O)O
• InChI: InChI=1S/C6H10N2O5/c7-2-1-3(5(10)11)8-4(9)6(12)13/h3H,1-2,7H2,(H,8,9)(H,10,11)(H,12,13)
• InChI Key: FSWAVNWMSDFCLP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀N₂O₅
• Molecular Weight: 190.15 g/mol
• Exact Mass: 190.05897142 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -2.01
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• (3-amino-1-carboxypropyl)aminooxoacetic acid
• (-)-4-Amino-2-(carboxycarbonylamino)butyric acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8679	86.79%
Caco-2	-	0.9609	96.09%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5123	51.23%
OATP2B1 inhibitior	-	0.8530	85.30%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9898	98.98%
P-glycoprotein inhibitior	-	0.9868	98.68%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.6814	68.14%
CYP2C9 substrate	-	0.6329	63.29%
CYP2D6 substrate	-	0.7763	77.63%
CYP3A4 inhibition	-	0.8904	89.04%
CYP2C9 inhibition	-	0.9358	93.58%
CYP2C19 inhibition	-	0.9167	91.67%
CYP2D6 inhibition	-	0.9628	96.28%
CYP1A2 inhibition	-	0.9331	93.31%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9915	99.15%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.7579	75.79%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8260	82.60%
Skin irritation	-	0.8276	82.76%
Skin corrosion	-	0.9232	92.32%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.8113	81.13%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	-	0.6423	64.23%
skin sensitisation	-	0.9317	93.17%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5759	57.59%
Acute Oral Toxicity (c)	IV	0.5184	51.84%
Estrogen receptor binding	-	0.7519	75.19%
Androgen receptor binding	-	0.8731	87.31%
Thyroid receptor binding	-	0.7720	77.20%
Glucocorticoid receptor binding	-	0.5109	51.09%
Aromatase binding	-	0.7879	78.79%
PPAR gamma	-	0.7118	71.18%
Honey bee toxicity	-	0.9531	95.31%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8500	85.00%
Fish aquatic toxicity	-	0.9397	93.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	91.08%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	90.40%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.02%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	88.27%	90.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	86.31%	92.29%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.18%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.95%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.85%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.34%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	80.99%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.92%	96.47%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.56%	94.33%
CHEMBL2514	O95665	Neurotensin receptor 2	80.53%	100.00%

Plants that contains it

• Lathyrus latifolius

Cross-Links

• PubChem: 71346416
• LOTUS: LTS0022173
• wikiData: Q105000902