(3E,6Z)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropylidene)piperazine-2,5-dione

Details

• Internal ID: 782a5bb0-6afc-4546-8b3e-6c56bf563293
• Taxonomy: Benzenoids > Phenol ethers > Anisoles
• IUPAC Name: (3E,6Z)-3-[(4-methoxyphenyl)methylidene]-6-(2-methylpropylidene)piperazine-2,5-dione
• InChI: InChI=1S/C16H18N2O3/c1-10(2)8-13-15(19)18-14(16(20)17-13)9-11-4-6-12(21-3)7-5-11/h4-10H,1-3H3,(H,17,20)(H,18,19)/b13-8-,14-9+
• InChI Key: YRVUIYSTPTWLCY-NBPWYHHBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈N₂O₃
• Molecular Weight: 286.33 g/mol
• Exact Mass: 286.13174244 g/mol
• Topological Polar Surface Area (TPSA): 67.40 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 0.34
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9885	98.85%
Caco-2	+	0.8611	86.11%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8701	87.01%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.9410	94.10%
OATP1B3 inhibitior	+	0.9451	94.51%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7539	75.39%
P-glycoprotein inhibitior	-	0.6453	64.53%
P-glycoprotein substrate	-	0.9382	93.82%
CYP3A4 substrate	-	0.5926	59.26%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8843	88.43%
CYP3A4 inhibition	+	0.7397	73.97%
CYP2C9 inhibition	-	0.6084	60.84%
CYP2C19 inhibition	-	0.5436	54.36%
CYP2D6 inhibition	-	0.9528	95.28%
CYP1A2 inhibition	+	0.5614	56.14%
CYP2C8 inhibition	-	0.9343	93.43%
CYP inhibitory promiscuity	+	0.6665	66.65%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8413	84.13%
Carcinogenicity (trinary)	Non-required	0.6394	63.94%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9108	91.08%
Skin irritation	-	0.8607	86.07%
Skin corrosion	-	0.9589	95.89%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4148	41.48%
Micronuclear	+	0.7200	72.00%
Hepatotoxicity	+	0.5001	50.01%
skin sensitisation	-	0.9118	91.18%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.5318	53.18%
Acute Oral Toxicity (c)	III	0.6489	64.89%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.6897	68.97%
Thyroid receptor binding	+	0.6366	63.66%
Glucocorticoid receptor binding	+	0.6462	64.62%
Aromatase binding	+	0.7980	79.80%
PPAR gamma	-	0.5365	53.65%
Honey bee toxicity	-	0.8873	88.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8446	84.46%

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	96.53%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.01%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.74%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.57%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.45%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.85%	98.95%
CHEMBL1929	P47989	Xanthine dehydrogenase	86.85%	96.12%
CHEMBL2535	P11166	Glucose transporter	86.16%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.27%	93.40%
CHEMBL1907	P15144	Aminopeptidase N	83.88%	93.31%
CHEMBL4208	P20618	Proteasome component C5	83.34%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.57%	99.15%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.91%	91.07%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.53%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6382815
• LOTUS: LTS0204023
• wikiData: Q105353144