(2S)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid

Details

• Internal ID: 30d7f306-0bb9-48f0-93f9-99224ada5217
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (2S)-2-[(4S)-4-acetamido-3-oxo-1,2-oxazolidin-2-yl]-5-oxooxolane-2-carboxylic acid
• InChI: InChI=1S/C10H12N2O7/c1-5(13)11-6-4-18-12(8(6)15)10(9(16)17)3-2-7(14)19-10/h6H,2-4H2,1H3,(H,11,13)(H,16,17)/t6-,10-/m0/s1
• InChI Key: ZUEKKUYIXILDAF-WKEGUHRASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₇
• Molecular Weight: 272.21 g/mol
• Exact Mass: 272.06445073 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: -1.60
• Atomic LogP (AlogP): -1.62
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• SCHEMBL14602369
• BDBM50324697

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6706	67.06%
Caco-2	-	0.8514	85.14%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6239	62.39%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.8672	86.72%
OATP1B3 inhibitior	+	0.9350	93.50%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8561	85.61%
BSEP inhibitior	-	0.9546	95.46%
P-glycoprotein inhibitior	-	0.9709	97.09%
P-glycoprotein substrate	-	0.6840	68.40%
CYP3A4 substrate	+	0.5570	55.70%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8748	87.48%
CYP3A4 inhibition	-	0.8373	83.73%
CYP2C9 inhibition	-	0.8153	81.53%
CYP2C19 inhibition	-	0.8424	84.24%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.8933	89.33%
CYP2C8 inhibition	-	0.9220	92.20%
CYP inhibitory promiscuity	-	0.9691	96.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5086	50.86%
Eye corrosion	-	0.9804	98.04%
Eye irritation	-	0.9728	97.28%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9206	92.06%
Ames mutagenesis	-	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7863	78.63%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5110	51.10%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	+	0.7690	76.90%
Acute Oral Toxicity (c)	III	0.6049	60.49%
Estrogen receptor binding	-	0.5680	56.80%
Androgen receptor binding	-	0.5066	50.66%
Thyroid receptor binding	-	0.7794	77.94%
Glucocorticoid receptor binding	-	0.6464	64.64%
Aromatase binding	-	0.7460	74.60%
PPAR gamma	-	0.7412	74.12%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6557	65.57%
Fish aquatic toxicity	-	0.6518	65.18%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.37%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.88%	85.14%
CHEMBL2581	P07339	Cathepsin D	91.64%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.13%	96.77%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.87%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.22%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.91%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.76%	90.71%
CHEMBL4040	P28482	MAP kinase ERK2	83.51%	83.82%
CHEMBL5028	O14672	ADAM10	81.56%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.13%	96.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 49864511
• LOTUS: LTS0002211
• wikiData: Q105383588