Valylvaline anhydride

Details

• Internal ID: 4c379453-5ad2-4648-ae00-aa9356720b96
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3,6-di(propan-2-yl)piperazine-2,5-dione
• InChI: InChI=1S/C10H18N2O2/c1-5(2)7-9(13)12-8(6(3)4)10(14)11-7/h5-8H,1-4H3,(H,11,14)(H,12,13)
• InChI Key: QGMAWEIDGADSAC-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₈N₂O₂
• Molecular Weight: 198.26 g/mol
• Exact Mass: 198.136827821 g/mol
• Topological Polar Surface Area (TPSA): 58.20 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.28
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 5625-44-5
• 3,6-di(propan-2-yl)piperazine-2,5-dione
• L-Valyl-valine anhydride
• 2,5-Piperazinedione, 3,6-bis(1-methylethyl)-
• 3,6-diisopropylpiperazine-2,5-dione
• 3,6-Diisopropyl-2,5-piperazinedione
• SCHEMBL6439632
• DTXSID00971680
• 3,6-Diisopropylpiperazin-2,5-dione
• AKOS006281827
• 3,6-diisopropylpipera-zine-2,5-dione
• 3,6-Diisopropyl-2,5-piperazinedione #
• (l,l)-cis-3,6-Diisopropylpiperazine-2,5-dione
• 3,6-Di(propan-2-yl)-3,6-dihydropyrazine-2,5-diol
• 2,5 Piperazinedione, 3,6-bis(1-methylethyl)-, (35)-trans-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9687	96.87%
Caco-2	-	0.6105	61.05%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7804	78.04%
OATP2B1 inhibitior	-	0.8589	85.89%
OATP1B1 inhibitior	+	0.9571	95.71%
OATP1B3 inhibitior	+	0.9516	95.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9818	98.18%
BSEP inhibitior	-	0.9634	96.34%
P-glycoprotein inhibitior	-	0.9021	90.21%
P-glycoprotein substrate	-	0.9318	93.18%
CYP3A4 substrate	-	0.7650	76.50%
CYP2C9 substrate	+	0.5963	59.63%
CYP2D6 substrate	-	0.8826	88.26%
CYP3A4 inhibition	-	0.9614	96.14%
CYP2C9 inhibition	-	0.9652	96.52%
CYP2C19 inhibition	-	0.9228	92.28%
CYP2D6 inhibition	-	0.9779	97.79%
CYP1A2 inhibition	-	0.9672	96.72%
CYP2C8 inhibition	-	0.9970	99.70%
CYP inhibitory promiscuity	-	0.9794	97.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.7051	70.51%
Eye corrosion	-	0.9476	94.76%
Eye irritation	-	0.5927	59.27%
Skin irritation	-	0.7438	74.38%
Skin corrosion	-	0.9316	93.16%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7009	70.09%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.7338	73.38%
skin sensitisation	-	0.9002	90.02%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5680	56.80%
Acute Oral Toxicity (c)	III	0.6090	60.90%
Estrogen receptor binding	-	0.6488	64.88%
Androgen receptor binding	-	0.7589	75.89%
Thyroid receptor binding	-	0.6290	62.90%
Glucocorticoid receptor binding	-	0.7949	79.49%
Aromatase binding	-	0.7648	76.48%
PPAR gamma	-	0.8425	84.25%
Honey bee toxicity	-	0.9083	90.83%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.9083	90.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	92.79%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	89.56%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.51%	90.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.60%	95.56%
CHEMBL2996	Q05655	Protein kinase C delta	83.63%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.17%	94.45%
CHEMBL1949	P62937	Cyclophilin A	82.40%	98.57%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.82%	97.25%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.20%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 519728
• LOTUS: LTS0024574
• wikiData: Q82955252