3-Benzylidene-6-[(4-methoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione

Details

• Internal ID: 762edfc3-8977-4d21-aecc-41af68ecdf3a
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1,4-dimethylpiperazine-2,5-dione
• InChI: InChI=1S/C21H20N2O3/c1-22-18(13-15-7-5-4-6-8-15)20(24)23(2)19(21(22)25)14-16-9-11-17(26-3)12-10-16/h4-14H,1-3H3
• InChI Key: YDPQVSQFKWECNM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₀N₂O₃
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.14739250 g/mol
• Topological Polar Surface Area (TPSA): 49.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9751	97.51%
Caco-2	+	0.7990	79.90%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8041	80.41%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9445	94.45%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8427	84.27%
P-glycoprotein inhibitior	+	0.5766	57.66%
P-glycoprotein substrate	-	0.9760	97.60%
CYP3A4 substrate	-	0.5586	55.86%
CYP2C9 substrate	-	0.7707	77.07%
CYP2D6 substrate	-	0.8663	86.63%
CYP3A4 inhibition	+	0.7754	77.54%
CYP2C9 inhibition	-	0.6787	67.87%
CYP2C19 inhibition	-	0.6545	65.45%
CYP2D6 inhibition	-	0.9072	90.72%
CYP1A2 inhibition	+	0.6288	62.88%
CYP2C8 inhibition	-	0.8912	89.12%
CYP inhibitory promiscuity	+	0.8394	83.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.5192	51.92%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.8765	87.65%
Skin irritation	-	0.8271	82.71%
Skin corrosion	-	0.9630	96.30%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7753	77.53%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.9234	92.34%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5294	52.94%
Acute Oral Toxicity (c)	III	0.6443	64.43%
Estrogen receptor binding	+	0.8876	88.76%
Androgen receptor binding	+	0.8912	89.12%
Thyroid receptor binding	+	0.6286	62.86%
Glucocorticoid receptor binding	+	0.7959	79.59%
Aromatase binding	+	0.7192	71.92%
PPAR gamma	+	0.5215	52.15%
Honey bee toxicity	-	0.9475	94.75%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7650	76.50%
Fish aquatic toxicity	+	0.7686	76.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.79%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.03%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.86%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.45%	96.00%
CHEMBL240	Q12809	HERG	89.31%	89.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.86%	93.99%
CHEMBL4208	P20618	Proteasome component C5	86.25%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.84%	94.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.66%	85.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.77%	93.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.04%	94.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54502785
• LOTUS: LTS0009815
• wikiData: Q104201596