(2S,4E)-2-amino-4-ethylidenepentanedioic acid

Details

• Internal ID: 55733500-1dfb-4c78-9b13-ba0e005929a3
• 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,4E)-2-amino-4-ethylidenepentanedioic acid
• SMILES (Canonical): CC=C(CC(C(=O)O)N)C(=O)O
• SMILES (Isomeric): C/C=C(\C[C@@H](C(=O)O)N)/C(=O)O
• InChI: InChI=1S/C7H11NO4/c1-2-4(6(9)10)3-5(8)7(11)12/h2,5H,3,8H2,1H3,(H,9,10)(H,11,12)/b4-2+/t5-/m0/s1
• InChI Key: AJGXZBAEOZHOEA-FYTLMZHYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₁NO₄
• Molecular Weight: 173.17 g/mol
• Exact Mass: 173.06880783 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: -2.70
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	-	0.8257	82.57%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Lysosomes	0.4872	48.72%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.9301	93.01%
OATP1B3 inhibitior	+	0.9480	94.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9610	96.10%
P-glycoprotein inhibitior	-	0.9926	99.26%
P-glycoprotein substrate	-	0.9790	97.90%
CYP3A4 substrate	-	0.7467	74.67%
CYP2C9 substrate	+	0.6101	61.01%
CYP2D6 substrate	-	0.8604	86.04%
CYP3A4 inhibition	-	0.9673	96.73%
CYP2C9 inhibition	-	0.9153	91.53%
CYP2C19 inhibition	-	0.9432	94.32%
CYP2D6 inhibition	-	0.9176	91.76%
CYP1A2 inhibition	-	0.8897	88.97%
CYP2C8 inhibition	-	0.9833	98.33%
CYP inhibitory promiscuity	-	0.9905	99.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6764	67.64%
Eye corrosion	-	0.9799	97.99%
Eye irritation	+	0.6125	61.25%
Skin irritation	-	0.7545	75.45%
Skin corrosion	-	0.6963	69.63%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8161	81.61%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6750	67.50%
skin sensitisation	-	0.8699	86.99%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	-	0.6778	67.78%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	-	0.6808	68.08%
Acute Oral Toxicity (c)	III	0.6720	67.20%
Estrogen receptor binding	-	0.9266	92.66%
Androgen receptor binding	-	0.8265	82.65%
Thyroid receptor binding	-	0.9006	90.06%
Glucocorticoid receptor binding	-	0.7763	77.63%
Aromatase binding	-	0.9035	90.35%
PPAR gamma	-	0.9235	92.35%
Honey bee toxicity	-	0.9675	96.75%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.8800	88.00%
Fish aquatic toxicity	+	0.6924	69.24%

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	94.04%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.11%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.51%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.36%	92.29%
CHEMBL2581	P07339	Cathepsin D	84.08%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.12%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.97%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.11%	95.56%

Plants that contains it

• Tetrapleura tetraptera

Cross-Links

• PubChem: 9964220
• LOTUS: LTS0073362
• wikiData: Q104913177