(2R)-2-[[(1R)-1-carboxy-2-phenylethyl]amino]pentanedioic acid

Details

• Internal ID: 13c1deab-a3ae-467b-b19f-9d1d93d29fdc
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives
• IUPAC Name: (2R)-2-[[(1R)-1-carboxy-2-phenylethyl]amino]pentanedioic acid
• InChI: InChI=1S/C14H17NO6/c16-12(17)7-6-10(13(18)19)15-11(14(20)21)8-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2,(H,16,17)(H,18,19)(H,20,21)/t10-,11-/m1/s1
• InChI Key: HXHOXUIZVFYTTR-GHMZBOCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₇NO₆
• Molecular Weight: 295.29 g/mol
• Exact Mass: 295.10558726 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): 0.59
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8422	84.22%
Caco-2	-	0.7795	77.95%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7994	79.94%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9240	92.40%
P-glycoprotein inhibitior	-	0.9786	97.86%
P-glycoprotein substrate	-	0.9385	93.85%
CYP3A4 substrate	-	0.6408	64.08%
CYP2C9 substrate	-	0.5790	57.90%
CYP2D6 substrate	-	0.6852	68.52%
CYP3A4 inhibition	-	0.9619	96.19%
CYP2C9 inhibition	-	0.9802	98.02%
CYP2C19 inhibition	-	0.9757	97.57%
CYP2D6 inhibition	-	0.9050	90.50%
CYP1A2 inhibition	-	0.9552	95.52%
CYP2C8 inhibition	-	0.9679	96.79%
CYP inhibitory promiscuity	-	0.9942	99.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8811	88.11%
Carcinogenicity (trinary)	Non-required	0.7897	78.97%
Eye corrosion	-	0.9960	99.60%
Eye irritation	-	0.9017	90.17%
Skin irritation	-	0.8232	82.32%
Skin corrosion	-	0.6450	64.50%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4734	47.34%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	-	0.5017	50.17%
skin sensitisation	-	0.9288	92.88%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.8412	84.12%
Acute Oral Toxicity (c)	IV	0.5060	50.60%
Estrogen receptor binding	-	0.6038	60.38%
Androgen receptor binding	-	0.6128	61.28%
Thyroid receptor binding	-	0.8776	87.76%
Glucocorticoid receptor binding	-	0.4746	47.46%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.5607	56.07%
Honey bee toxicity	-	0.9354	93.54%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	+	0.6456	64.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.21%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.95%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	95.31%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.61%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.41%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.23%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.91%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.17%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.63%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.52%	94.23%
CHEMBL2327	P21452	Neurokinin 2 receptor	83.34%	98.89%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	82.18%	98.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10637609
• LOTUS: LTS0124118
• wikiData: Q105035009