8-Amino-[1,4]diazonane-2,5-dione

Details

• Internal ID: 7fc4af99-43bf-4b0b-bba9-01cd9a50d512
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 6-amino-1,4-diazonane-2,5-dione
• InChI: InChI=1S/C7H13N3O2/c8-5-2-1-3-9-6(11)4-10-7(5)12/h5H,1-4,8H2,(H,9,11)(H,10,12)
• InChI Key: BSPXCFWXZZVMFZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃N₃O₂
• Molecular Weight: 171.20 g/mol
• Exact Mass: 171.100776666 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -1.50
• Atomic LogP (AlogP): -1.66
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 8-amino-[1,4]diazonane-2,5-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9401	94.01%
Caco-2	-	0.7850	78.50%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Nucleus	0.3552	35.52%
OATP2B1 inhibitior	-	0.8540	85.40%
OATP1B1 inhibitior	+	0.9742	97.42%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9420	94.20%
P-glycoprotein inhibitior	-	0.9828	98.28%
P-glycoprotein substrate	-	0.8068	80.68%
CYP3A4 substrate	-	0.6268	62.68%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7452	74.52%
CYP3A4 inhibition	-	0.9700	97.00%
CYP2C9 inhibition	-	0.9316	93.16%
CYP2C19 inhibition	-	0.8920	89.20%
CYP2D6 inhibition	-	0.9431	94.31%
CYP1A2 inhibition	-	0.9097	90.97%
CYP2C8 inhibition	-	0.9609	96.09%
CYP inhibitory promiscuity	-	0.9911	99.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6280	62.80%
Eye corrosion	-	0.9389	93.89%
Eye irritation	-	0.7767	77.67%
Skin irritation	-	0.7474	74.74%
Skin corrosion	-	0.9009	90.09%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5388	53.88%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.7553	75.53%
skin sensitisation	-	0.9146	91.46%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7070	70.70%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.4885	48.85%
Acute Oral Toxicity (c)	III	0.6260	62.60%
Estrogen receptor binding	-	0.9289	92.89%
Androgen receptor binding	-	0.6615	66.15%
Thyroid receptor binding	-	0.7588	75.88%
Glucocorticoid receptor binding	-	0.8067	80.67%
Aromatase binding	-	0.7429	74.29%
PPAR gamma	-	0.6120	61.20%
Honey bee toxicity	-	0.8726	87.26%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	-	0.9681	96.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	96.87%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	91.87%	80.71%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.81%	91.11%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.74%	92.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.89%	97.25%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.14%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.86%	96.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.65%	91.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.60%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	83.21%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.17%	95.89%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	82.88%	98.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.87%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.94%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.77%	93.03%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.21%	88.56%
CHEMBL3012	Q13946	Phosphodiesterase 7A	80.13%	99.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 21777567
• LOTUS: LTS0064249
• wikiData: Q77494778