(2S)-2-amino-3-[(3S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid

Details

• Internal ID: 2e937821-989d-4f77-93d9-4502a225993b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar amino acids and derivatives > Furanoid amino acids and derivatives
• IUPAC Name: (2S)-2-amino-3-[(3S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoic acid
• InChI: InChI=1S/C8H12N2O4/c9-5(8(12)13)1-4-3-10-6(11)2-7(10)14-4/h4-5,7H,1-3,9H2,(H,12,13)/t4-,5-,7?/m0/s1
• InChI Key: KCAIYJDHLVYANU-CNGBTNQNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₂N₂O₄
• Molecular Weight: 200.19 g/mol
• Exact Mass: 200.07970687 g/mol
• Topological Polar Surface Area (TPSA): 92.90 Ų
• XlogP: -3.90
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5862	58.62%
Caco-2	-	0.8071	80.71%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.6571	65.71%
Subcellular localzation	Lysosomes	0.5326	53.26%
OATP2B1 inhibitior	-	0.8558	85.58%
OATP1B1 inhibitior	+	0.9667	96.67%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9822	98.22%
P-glycoprotein substrate	-	0.9056	90.56%
CYP3A4 substrate	-	0.6402	64.02%
CYP2C9 substrate	-	0.8021	80.21%
CYP2D6 substrate	-	0.7763	77.63%
CYP3A4 inhibition	-	0.9816	98.16%
CYP2C9 inhibition	-	0.9414	94.14%
CYP2C19 inhibition	-	0.9247	92.47%
CYP2D6 inhibition	-	0.9331	93.31%
CYP1A2 inhibition	-	0.9331	93.31%
CYP2C8 inhibition	-	0.9795	97.95%
CYP inhibitory promiscuity	-	1.0000	100.00%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5587	55.87%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8234	82.34%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.6664	66.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.7849	78.49%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.6553	65.53%
skin sensitisation	-	0.8891	88.91%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	+	0.5123	51.23%
Acute Oral Toxicity (c)	III	0.5536	55.36%
Estrogen receptor binding	-	0.6489	64.89%
Androgen receptor binding	-	0.6459	64.59%
Thyroid receptor binding	-	0.7983	79.83%
Glucocorticoid receptor binding	-	0.7343	73.43%
Aromatase binding	-	0.8080	80.80%
PPAR gamma	-	0.6922	69.22%
Honey bee toxicity	-	0.9686	96.86%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.8148	81.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.72%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.26%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	89.10%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.69%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	86.45%	80.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.19%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.21%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.68%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.55%	99.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.26%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162879051
• LOTUS: LTS0152182
• wikiData: Q105138645