2-[(4-Amino-4-carboxybutanoyl)amino]-3-methylidenepent-4-enoic acid

Details

• Internal ID: d6a4cb5f-0244-445d-8dca-6ae0a7942c28
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: 2-[(4-amino-4-carboxybutanoyl)amino]-3-methylidenepent-4-enoic acid
• InChI: InChI=1S/C11H16N2O5/c1-3-6(2)9(11(17)18)13-8(14)5-4-7(12)10(15)16/h3,7,9H,1-2,4-5,12H2,(H,13,14)(H,15,16)(H,17,18)
• InChI Key: OYFFZHHPKZICIV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆N₂O₅
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.10592162 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -0.51
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5620	56.20%
Caco-2	-	0.8796	87.96%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6351	63.51%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9463	94.63%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.9431	94.31%
OCT2 inhibitior	-	0.9822	98.22%
BSEP inhibitior	-	0.9884	98.84%
P-glycoprotein inhibitior	-	0.9682	96.82%
P-glycoprotein substrate	-	0.8964	89.64%
CYP3A4 substrate	-	0.6062	60.62%
CYP2C9 substrate	-	0.8086	80.86%
CYP2D6 substrate	-	0.7934	79.34%
CYP3A4 inhibition	-	0.7373	73.73%
CYP2C9 inhibition	-	0.8926	89.26%
CYP2C19 inhibition	-	0.9173	91.73%
CYP2D6 inhibition	-	0.9046	90.46%
CYP1A2 inhibition	-	0.9126	91.26%
CYP2C8 inhibition	-	0.9497	94.97%
CYP inhibitory promiscuity	-	0.9851	98.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6499	64.99%
Eye corrosion	-	0.9882	98.82%
Eye irritation	-	0.8825	88.25%
Skin irritation	-	0.8532	85.32%
Skin corrosion	-	0.8162	81.62%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9020	90.20%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.9102	91.02%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.7444	74.44%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6214	62.14%
Acute Oral Toxicity (c)	III	0.5608	56.08%
Estrogen receptor binding	-	0.7249	72.49%
Androgen receptor binding	-	0.7632	76.32%
Thyroid receptor binding	-	0.7173	71.73%
Glucocorticoid receptor binding	-	0.6080	60.80%
Aromatase binding	-	0.7144	71.44%
PPAR gamma	-	0.5617	56.17%
Honey bee toxicity	-	0.9032	90.32%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	-	0.5892	58.92%

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	99.96%	83.82%
CHEMBL233	P35372	Mu opioid receptor	97.18%	97.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.67%	99.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	92.65%	92.29%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	90.90%	98.51%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	89.51%	82.05%
CHEMBL1255126	O15151	Protein Mdm4	88.80%	90.20%
CHEMBL221	P23219	Cyclooxygenase-1	88.32%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.40%	91.19%
CHEMBL236	P41143	Delta opioid receptor	85.96%	99.35%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.62%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.84%	100.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.42%	91.11%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.95%	97.21%

Plants that contains it

• Philadelphus coronarius

Cross-Links

• PubChem: 74317130
• LOTUS: LTS0242005
• wikiData: Q105203169