(2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid

Details

• Internal ID: e1873110-b1b4-4073-8e65-37c6e540fe49
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids > L-alpha-amino acids
• IUPAC Name: (2S)-2-amino-5-oxo-5-[2-(5-oxo-1,2-oxazol-2-yl)ethylamino]pentanoic acid
• SMILES (Canonical): C1=CN(OC1=O)CCNC(=O)CCC(C(=O)O)N
• SMILES (Isomeric): C1=CN(OC1=O)CCNC(=O)CC[C@@H](C(=O)O)N
• InChI: InChI=1S/C10H15N3O5/c11-7(10(16)17)1-2-8(14)12-4-6-13-5-3-9(15)18-13/h3,5,7H,1-2,4,6,11H2,(H,12,14)(H,16,17)/t7-/m0/s1
• InChI Key: BGNZXEOTZCJZNF-ZETCQYMHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₅N₃O₅
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.10117059 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: -3.50
• Atomic LogP (AlogP): -1.25
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7388	73.88%
Caco-2	-	0.9628	96.28%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4714	47.14%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.9392	93.92%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8362	83.62%
BSEP inhibitior	-	0.9239	92.39%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.7781	77.81%
CYP3A4 substrate	-	0.5961	59.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8544	85.44%
CYP3A4 inhibition	-	0.8182	81.82%
CYP2C9 inhibition	-	0.8989	89.89%
CYP2C19 inhibition	-	0.8464	84.64%
CYP2D6 inhibition	-	0.9182	91.82%
CYP1A2 inhibition	-	0.8947	89.47%
CYP2C8 inhibition	-	0.9566	95.66%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4930	49.30%
Eye corrosion	-	0.9820	98.20%
Eye irritation	-	0.9975	99.75%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9255	92.55%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7286	72.86%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.6714	67.14%
skin sensitisation	-	0.8711	87.11%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.7929	79.29%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8636	86.36%
Acute Oral Toxicity (c)	III	0.6166	61.66%
Estrogen receptor binding	+	0.5937	59.37%
Androgen receptor binding	-	0.6187	61.87%
Thyroid receptor binding	-	0.5352	53.52%
Glucocorticoid receptor binding	+	0.6148	61.48%
Aromatase binding	-	0.6891	68.91%
PPAR gamma	+	0.6447	64.47%
Honey bee toxicity	-	0.9628	96.28%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.6700	67.00%

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	99.61%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.89%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	91.60%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.17%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.11%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.72%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.75%	92.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.54%	91.11%

Plants that contains it

• Lathyrus odoratus

Cross-Links

• PubChem: 15167930
• LOTUS: LTS0250392
• wikiData: Q104935660