[(2S)-2-aminopropanoyl] (2S)-2-amino-3-[(1R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate

Details

• Internal ID: 7eb56311-9cea-40cd-8f38-5484456c05d3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alanine and derivatives
• IUPAC Name: [(2S)-2-aminopropanoyl] (2S)-2-amino-3-[(1R,6R)-5-oxo-7-oxabicyclo[4.1.0]heptan-2-yl]propanoate
• InChI: InChI=1S/C12H18N2O5/c1-5(13)11(16)19-12(17)7(14)4-6-2-3-8(15)10-9(6)18-10/h5-7,9-10H,2-4,13-14H2,1H3/t5-,6?,7-,9+,10-/m0/s1
• InChI Key: JJOSOKMLZZVGKD-INVWQFOESA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₅
• Molecular Weight: 270.28 g/mol
• Exact Mass: 270.12157168 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: -1.20
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7792	77.92%
Caco-2	-	0.8438	84.38%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.3927	39.27%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9321	93.21%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9167	91.67%
P-glycoprotein inhibitior	-	0.7942	79.42%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7923	79.23%
CYP2D6 substrate	-	0.7694	76.94%
CYP3A4 inhibition	-	0.7130	71.30%
CYP2C9 inhibition	-	0.8689	86.89%
CYP2C19 inhibition	-	0.7619	76.19%
CYP2D6 inhibition	-	0.8886	88.86%
CYP1A2 inhibition	-	0.7805	78.05%
CYP2C8 inhibition	-	0.9098	90.98%
CYP inhibitory promiscuity	-	0.9154	91.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6119	61.19%
Eye corrosion	-	0.9740	97.40%
Eye irritation	-	0.9707	97.07%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.8714	87.14%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5803	58.03%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.6052	60.52%
skin sensitisation	-	0.8885	88.85%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6380	63.80%
Acute Oral Toxicity (c)	III	0.5968	59.68%
Estrogen receptor binding	+	0.6939	69.39%
Androgen receptor binding	-	0.5222	52.22%
Thyroid receptor binding	-	0.6477	64.77%
Glucocorticoid receptor binding	+	0.6762	67.62%
Aromatase binding	-	0.5193	51.93%
PPAR gamma	+	0.6240	62.40%
Honey bee toxicity	-	0.9220	92.20%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.8572	85.72%

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	99.25%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.55%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.92%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.69%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	85.75%	95.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.13%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.26%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.36%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 160175
• LOTUS: LTS0211010
• wikiData: Q105129792