3,6-Bis[(4-methoxyphenyl)methylidene]piperazine-2,5-dione

Details

• Internal ID: 75e24856-b4ed-4bb1-a0b1-d1ad067ceaf2
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: 3,6-bis[(4-methoxyphenyl)methylidene]piperazine-2,5-dione
• InChI: InChI=1S/C20H18N2O4/c1-25-15-7-3-13(4-8-15)11-17-19(23)22-18(20(24)21-17)12-14-5-9-16(26-2)10-6-14/h3-12H,1-2H3,(H,21,24)(H,22,23)
• InChI Key: ZBNXGFORSOSRMQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈N₂O₄
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.12665706 g/mol
• Topological Polar Surface Area (TPSA): 76.70 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 0.74
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• Oprea1_144782
• Oprea1_694955

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9713	97.13%
Caco-2	+	0.5803	58.03%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8025	80.25%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.9497	94.97%
OATP1B3 inhibitior	+	0.9541	95.41%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9433	94.33%
P-glycoprotein inhibitior	+	0.7619	76.19%
P-glycoprotein substrate	-	0.9816	98.16%
CYP3A4 substrate	-	0.6390	63.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8475	84.75%
CYP3A4 inhibition	+	0.6242	62.42%
CYP2C9 inhibition	-	0.6624	66.24%
CYP2C19 inhibition	-	0.6340	63.40%
CYP2D6 inhibition	-	0.9512	95.12%
CYP1A2 inhibition	-	0.5389	53.89%
CYP2C8 inhibition	-	0.9660	96.60%
CYP inhibitory promiscuity	+	0.5740	57.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8420	84.20%
Carcinogenicity (trinary)	Non-required	0.6475	64.75%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.6549	65.49%
Skin irritation	-	0.8547	85.47%
Skin corrosion	-	0.9584	95.84%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3715	37.15%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5040	50.40%
skin sensitisation	-	0.9254	92.54%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5468	54.68%
Acute Oral Toxicity (c)	III	0.6648	66.48%
Estrogen receptor binding	+	0.8500	85.00%
Androgen receptor binding	+	0.8596	85.96%
Thyroid receptor binding	+	0.7737	77.37%
Glucocorticoid receptor binding	+	0.9007	90.07%
Aromatase binding	+	0.7810	78.10%
PPAR gamma	+	0.8849	88.49%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	+	0.7971	79.71%

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	96.36%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.08%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.01%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.14%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.09%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.66%	96.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	83.99%	96.12%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	83.32%	91.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.62%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.48%	93.40%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.45%	86.92%
CHEMBL2535	P11166	Glucose transporter	81.09%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3114523
• LOTUS: LTS0218135
• wikiData: Q105370745