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

Details

• Internal ID: b8d47bda-e8ad-4a4b-86f0-5190ffb0c977
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3-benzylidene-6-[(4-methoxyphenyl)methylidene]-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C20H18N2O3/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/h3-13H,1-2H3,(H,21,23)
• InChI Key: NTIUCMLVFKVNDG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₂O₃
• Molecular Weight: 334.40 g/mol
• Exact Mass: 334.13174244 g/mol
• Topological Polar Surface Area (TPSA): 58.60 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9828	98.28%
Caco-2	+	0.7746	77.46%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.8119	81.19%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9178	91.78%
OATP1B3 inhibitior	+	0.9478	94.78%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.8988	89.88%
P-glycoprotein inhibitior	+	0.6097	60.97%
P-glycoprotein substrate	-	0.9181	91.81%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8814	88.14%
CYP3A4 inhibition	+	0.6379	63.79%
CYP2C9 inhibition	-	0.5953	59.53%
CYP2C19 inhibition	-	0.5712	57.12%
CYP2D6 inhibition	-	0.9162	91.62%
CYP1A2 inhibition	+	0.6967	69.67%
CYP2C8 inhibition	-	0.8461	84.61%
CYP inhibitory promiscuity	+	0.7628	76.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8813	88.13%
Carcinogenicity (trinary)	Non-required	0.5453	54.53%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.9326	93.26%
Skin irritation	-	0.8339	83.39%
Skin corrosion	-	0.9627	96.27%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7863	78.63%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.9301	93.01%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5802	58.02%
Acute Oral Toxicity (c)	III	0.6777	67.77%
Estrogen receptor binding	+	0.8635	86.35%
Androgen receptor binding	+	0.9002	90.02%
Thyroid receptor binding	+	0.6687	66.87%
Glucocorticoid receptor binding	+	0.8718	87.18%
Aromatase binding	+	0.7283	72.83%
PPAR gamma	+	0.5252	52.52%
Honey bee toxicity	-	0.9193	91.93%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	+	0.6950	69.50%
Fish aquatic toxicity	+	0.7498	74.98%

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	98.92%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.18%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.31%	93.99%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.15%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.71%	85.14%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.79%	93.40%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.44%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.84%	94.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.07%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	83.87%	90.17%
CHEMBL4208	P20618	Proteasome component C5	83.18%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.98%	93.00%
CHEMBL240	Q12809	HERG	82.26%	89.76%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.92%	92.67%
CHEMBL255	P29275	Adenosine A2b receptor	81.18%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54129504
• LOTUS: LTS0057184
• wikiData: Q104179997