XR-335

Details

• Internal ID: 358c2a39-ca52-43e7-ad39-c6706c4c79bf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (6Z)-3-benzyl-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C20H20N2O3/c1-22-18(13-15-8-10-16(25-2)11-9-15)19(23)21-17(20(22)24)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/b18-13-
• InChI Key: LNJXHMVOPQVJDF-AQTBWJFISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀N₂O₃
• Molecular Weight: 336.40 g/mol
• Exact Mass: 336.14739250 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.24
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• SCHEMBL13232161

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	+	0.7757	77.57%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.7119	71.19%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9388	93.88%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7848	78.48%
BSEP inhibitior	+	0.8532	85.32%
P-glycoprotein inhibitior	+	0.6148	61.48%
P-glycoprotein substrate	-	0.6810	68.10%
CYP3A4 substrate	+	0.5683	56.83%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8078	80.78%
CYP3A4 inhibition	-	0.5183	51.83%
CYP2C9 inhibition	-	0.6068	60.68%
CYP2C19 inhibition	+	0.5378	53.78%
CYP2D6 inhibition	-	0.8797	87.97%
CYP1A2 inhibition	-	0.5070	50.70%
CYP2C8 inhibition	-	0.6422	64.22%
CYP inhibitory promiscuity	+	0.7652	76.52%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8123	81.23%
Carcinogenicity (trinary)	Non-required	0.5392	53.92%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9852	98.52%
Skin irritation	-	0.8010	80.10%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8906	89.06%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.5237	52.37%
skin sensitisation	-	0.9077	90.77%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.6094	60.94%
Acute Oral Toxicity (c)	III	0.7218	72.18%
Estrogen receptor binding	+	0.8297	82.97%
Androgen receptor binding	+	0.8673	86.73%
Thyroid receptor binding	-	0.5846	58.46%
Glucocorticoid receptor binding	+	0.7108	71.08%
Aromatase binding	+	0.7204	72.04%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.8793	87.93%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.6966	69.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.98%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.28%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.10%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.65%	93.00%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	88.94%	92.67%
CHEMBL221	P23219	Cyclooxygenase-1	86.74%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	85.13%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.65%	95.89%
CHEMBL4208	P20618	Proteasome component C5	81.85%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.81%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.74%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.05%	96.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.03%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10759307
• LOTUS: LTS0026663
• wikiData: Q105154359