Ureidosuccinic acid

Details

• Internal ID: 5e5bfb75-6ef9-433c-bf8c-a36ecc379e2b
• 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-(carbamoylamino)butanedioic acid
• InChI: InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)
• InChI Key: HLKXYZVTANABHZ-UHFFFAOYSA-N
• Popularity: 153 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈N₂O₅
• Molecular Weight: 176.13 g/mol
• Exact Mass: 176.04332136 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -1.42
• H-Bond Acceptor: 3
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

• Ureidosuccinic acid
• DL-Aspartic acid, N-(aminocarbonyl)-
• O3Y2KY16L1
• NSC-120033
• N-CARBAMOYLASPARTIC ACID, DL-
• RefChem:933849
• 213-096-6
• 2-Ureidosuccinic acid
• N-Carbamoyl-DL-aspartic acid
• N-(Aminocarbonyl)aspartic acid
• 2-(carbamoylamino)butanedioic acid
• N-(Aminocarbonyl)-DL-aspartic acid
• Carbamoyl-DL-aspartic acid
• MFCD00042822
• Aspartic acid, N-(aminocarbonyl)-
• N-CARBAMYL-DL-ASPARTIC ACID
• NSC14983
• Carbamyl-dl-aspartic acid
• N-?Carbamoyl-?DL-?aspartic acid
• 2-(aminocarbonylamino)butanedioic acid
• carbamoyl-aspartate
• carbamyul-aspartate
• carbamyl-L-aspartate
• carbamyul-L-aspartate
• UNII-O3Y2KY16L1
• EINECS 213-096-6
• carbamoyl-L-aspartate
• NSC 120033
• 2-isoureidosuccinic acid
• Ureidosuccinic Acid; USA
• N-arbamoyl-L-spartic acid
• bmse000453
• DL-N-carbamoylaspartic acid
• SCHEMBL163119
• orb1301923
• CHEMBL1161506
• MSK2590
• N-(Aminocarbonyl)aspartic acid #
• DTXSID701030182
• DL-2-UREIDOBUTANEDIOIC ACID
• ALBB-025328
• BBL003547
• EBC-47453
• NSC120033
• SBB037927
• STK803147
• AKOS003271980
• AKOS016844368
• AS-57486
• FA132916
• NCI60_001036
• ST085490
• SY048745
• HY-128425
• CS-0099507
• NS00085325
• S6259
• Ureidosuccinic acid, 98.0-102.0% (T)
• 2-((hydroxy(imino)methyl)amino)succinic acid
• EN300-30856
• D89188
• F324065
• Q2823324
• Carbamoyl-Asp-OH.magnesium salt/Carbamoyl-Asp-OH.dipotassium salt(1:1)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5557	55.57%
Caco-2	-	0.9798	97.98%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5803	58.03%
OATP2B1 inhibitior	-	0.8567	85.67%
OATP1B1 inhibitior	+	0.9610	96.10%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9848	98.48%
P-glycoprotein inhibitior	-	0.9849	98.49%
P-glycoprotein substrate	-	0.9668	96.68%
CYP3A4 substrate	-	0.7333	73.33%
CYP2C9 substrate	+	0.6265	62.65%
CYP2D6 substrate	-	0.8571	85.71%
CYP3A4 inhibition	-	0.8822	88.22%
CYP2C9 inhibition	-	0.9405	94.05%
CYP2C19 inhibition	-	0.9543	95.43%
CYP2D6 inhibition	-	0.9476	94.76%
CYP1A2 inhibition	-	0.9464	94.64%
CYP2C8 inhibition	-	0.9944	99.44%
CYP inhibitory promiscuity	-	0.9936	99.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.7465	74.65%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.5711	57.11%
Skin irritation	-	0.8478	84.78%
Skin corrosion	-	0.9594	95.94%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8169	81.69%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.9233	92.33%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	-	0.5889	58.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	-	0.6479	64.79%
Acute Oral Toxicity (c)	III	0.4893	48.93%
Estrogen receptor binding	-	0.9013	90.13%
Androgen receptor binding	-	0.8618	86.18%
Thyroid receptor binding	-	0.8683	86.83%
Glucocorticoid receptor binding	-	0.6162	61.62%
Aromatase binding	-	0.7961	79.61%
PPAR gamma	-	0.7732	77.32%
Honey bee toxicity	-	0.9196	91.96%
Biodegradation	+	0.7000	70.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	-	0.8858	88.58%

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	97.75%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	96.25%	90.17%
CHEMBL1255126	O15151	Protein Mdm4	92.06%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.83%	99.17%
CHEMBL3776	Q14790	Caspase-8	88.35%	97.06%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.52%	100.00%
CHEMBL209	P07477	Trypsin I	82.58%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.66%	91.11%
CHEMBL2334	P42574	Caspase-3	80.57%	98.25%
CHEMBL4801	P29466	Caspase-1	80.44%	96.85%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 279
• LOTUS: LTS0271655
• wikiData: Q2823324