Pinodiketopiperazine A

Details

• Internal ID: 7609f1fa-d5c0-4047-beae-ac856baf3955
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3R)-6-benzylidene-3-(3-hydroxypropyl)-1-methylpiperazine-2,5-dione
• InChI: InChI=1S/C15H18N2O3/c1-17-13(10-11-6-3-2-4-7-11)14(19)16-12(15(17)20)8-5-9-18/h2-4,6-7,10,12,18H,5,8-9H2,1H3,(H,16,19)/t12-/m1/s1
• InChI Key: VHECBSOOPJCHQH-GFCCVEGCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈N₂O₃
• Molecular Weight: 274.31 g/mol
• Exact Mass: 274.13174244 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.76
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8973	89.73%
Caco-2	-	0.5466	54.66%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8480	84.80%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.8290	82.90%
OATP1B3 inhibitior	+	0.9374	93.74%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7899	78.99%
BSEP inhibitior	-	0.5736	57.36%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.5813	58.13%
CYP3A4 substrate	-	0.5420	54.20%
CYP2C9 substrate	-	0.6140	61.40%
CYP2D6 substrate	-	0.8376	83.76%
CYP3A4 inhibition	-	0.6725	67.25%
CYP2C9 inhibition	-	0.7975	79.75%
CYP2C19 inhibition	-	0.7294	72.94%
CYP2D6 inhibition	-	0.8986	89.86%
CYP1A2 inhibition	-	0.8747	87.47%
CYP2C8 inhibition	-	0.7518	75.18%
CYP inhibitory promiscuity	-	0.9413	94.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6275	62.75%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.9980	99.80%
Skin irritation	-	0.7774	77.74%
Skin corrosion	-	0.9338	93.38%
Ames mutagenesis	-	0.7854	78.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.6953	69.53%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5733	57.33%
skin sensitisation	-	0.8826	88.26%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.5786	57.86%
Acute Oral Toxicity (c)	III	0.6688	66.88%
Estrogen receptor binding	+	0.6469	64.69%
Androgen receptor binding	+	0.7496	74.96%
Thyroid receptor binding	-	0.6512	65.12%
Glucocorticoid receptor binding	+	0.6498	64.98%
Aromatase binding	+	0.8029	80.29%
PPAR gamma	+	0.5449	54.49%
Honey bee toxicity	-	0.9651	96.51%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.8389	83.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.67%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	92.08%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.79%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.96%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.96%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585693
• LOTUS: LTS0137273
• wikiData: Q77489555