Piperafizine A

Details

• Internal ID: f5e1116d-4706-4884-b184-30d4e7fca1a1
• Taxonomy: Organoheterocyclic compounds > Diazines > Pyrazines
• IUPAC Name: (3Z,6Z)-3,6-dibenzylidene-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C19H16N2O2/c1-21-17(13-15-10-6-3-7-11-15)18(22)20-16(19(21)23)12-14-8-4-2-5-9-14/h2-13H,1H3,(H,20,22)/b16-12-,17-13-
• InChI Key: DILBTCUXPAXMSM-MCOFMCJXSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆N₂O₂
• Molecular Weight: 304.30 g/mol
• Exact Mass: 304.121177757 g/mol
• Topological Polar Surface Area (TPSA): 49.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 0.73
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 130603-59-7
• (3Z,6Z)-3,6-dibenzylidene-1-methylpiperazine-2,5-dione
• PiperafizineA
• 3,6-Dibenzylidene-1-methyl-2,5-dioxopiperazine
• SCHEMBL8641837
• CHEMBL3633234
• AKOS040756629
• HY-116518
• CS-0065686
• 2,5-Piperazinedione, 1-methyl-3,6-bis(phenylmethylene)-, (Z,Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	+	0.7990	79.90%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7675	76.75%
OATP2B1 inhibitior	-	0.8553	85.53%
OATP1B1 inhibitior	+	0.9235	92.35%
OATP1B3 inhibitior	+	0.9485	94.85%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.8459	84.59%
P-glycoprotein inhibitior	-	0.7149	71.49%
P-glycoprotein substrate	-	0.9339	93.39%
CYP3A4 substrate	-	0.6179	61.79%
CYP2C9 substrate	-	0.7850	78.50%
CYP2D6 substrate	-	0.8996	89.96%
CYP3A4 inhibition	-	0.6137	61.37%
CYP2C9 inhibition	-	0.7414	74.14%
CYP2C19 inhibition	-	0.6709	67.09%
CYP2D6 inhibition	-	0.9494	94.94%
CYP1A2 inhibition	+	0.5789	57.89%
CYP2C8 inhibition	-	0.9437	94.37%
CYP inhibitory promiscuity	+	0.5648	56.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.5897	58.97%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.8329	83.29%
Skin irritation	-	0.7842	78.42%
Skin corrosion	-	0.9506	95.06%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4438	44.38%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.8878	88.78%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.4653	46.53%
Acute Oral Toxicity (c)	III	0.6538	65.38%
Estrogen receptor binding	+	0.8435	84.35%
Androgen receptor binding	+	0.8026	80.26%
Thyroid receptor binding	+	0.6015	60.15%
Glucocorticoid receptor binding	+	0.8110	81.10%
Aromatase binding	+	0.7505	75.05%
PPAR gamma	-	0.6765	67.65%
Honey bee toxicity	-	0.9501	95.01%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6650	66.50%
Fish aquatic toxicity	-	0.4121	41.21%

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	97.80%	95.56%
CHEMBL2581	P07339	Cathepsin D	95.42%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.89%	93.40%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.53%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.54%	99.23%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.05%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	83.19%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	80.59%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6439298
• LOTUS: LTS0266736
• wikiData: Q105103983