2-Azaniumyl-5-(ethylamino)-5-oxopentanoate

Details

• Internal ID: 5cda1926-ec78-40b2-ba8d-b136ae9f1a15
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Glutamine and derivatives
• IUPAC Name: 2-azaniumyl-5-(ethylamino)-5-oxopentanoate
• SMILES (Canonical): CCNC(=O)CCC(C(=O)[O-])[NH3+]
• SMILES (Isomeric): CCNC(=O)CCC(C(=O)[O-])[NH3+]
• InChI: InChI=1S/C7H14N2O3/c1-2-9-6(10)4-3-5(8)7(11)12/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)
• InChI Key: DATAGRPVKZEWHA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄N₂O₃
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.10044231 g/mol
• Topological Polar Surface Area (TPSA): 96.90 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -2.74
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8558	85.58%
Caco-2	-	0.9406	94.06%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7303	73.03%
OATP2B1 inhibitior	-	0.8378	83.78%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9464	94.64%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9798	97.98%
P-glycoprotein inhibitior	-	0.9918	99.18%
P-glycoprotein substrate	-	0.8165	81.65%
CYP3A4 substrate	-	0.6127	61.27%
CYP2C9 substrate	-	0.6154	61.54%
CYP2D6 substrate	-	0.8418	84.18%
CYP3A4 inhibition	-	0.9281	92.81%
CYP2C9 inhibition	-	0.9458	94.58%
CYP2C19 inhibition	-	0.9281	92.81%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.8955	89.55%
CYP2C8 inhibition	-	0.9798	97.98%
CYP inhibitory promiscuity	-	0.9564	95.64%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.6469	64.69%
Eye corrosion	-	0.9528	95.28%
Eye irritation	-	0.9251	92.51%
Skin irritation	-	0.8547	85.47%
Skin corrosion	-	0.9779	97.79%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8534	85.34%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.9566	95.66%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.6889	68.89%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.4771	47.71%
Acute Oral Toxicity (c)	III	0.5555	55.55%
Estrogen receptor binding	-	0.8937	89.37%
Androgen receptor binding	-	0.9067	90.67%
Thyroid receptor binding	-	0.8917	89.17%
Glucocorticoid receptor binding	-	0.8718	87.18%
Aromatase binding	-	0.9228	92.28%
PPAR gamma	-	0.9089	90.89%
Honey bee toxicity	-	0.9200	92.00%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.6307	63.07%

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	94.59%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.54%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.81%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.90%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.37%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.74%	97.21%
CHEMBL255	P29275	Adenosine A2b receptor	86.36%	98.59%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.09%	93.10%
CHEMBL340	P08684	Cytochrome P450 3A4	81.30%	91.19%

Plants that contains it

• Camellia sinensis
• Caulophyllum robustum

Cross-Links

• PubChem: 25201101
• NPASS: NPC290606