(3S)-3-(4-Aminobutyl)piperazine-2,5-dione

Details

• Internal ID: 5e18026f-18d8-42b7-a7c5-ca4f2f05744f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (3S)-3-(4-aminobutyl)piperazine-2,5-dione
• SMILES (Canonical): C1C(=O)NC(C(=O)N1)CCCCN
• SMILES (Isomeric): C1C(=O)N[C@H](C(=O)N1)CCCCN
• InChI: InChI=1S/C8H15N3O2/c9-4-2-1-3-6-8(13)10-5-7(12)11-6/h6H,1-5,9H2,(H,10,13)(H,11,12)/t6-/m0/s1
• InChI Key: OGQVYQIZUYYYKI-LURJTMIESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅N₃O₂
• Molecular Weight: 185.22 g/mol
• Exact Mass: 185.116426730 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -1.10

Synonyms

• (3S)-3-(4-AMINOBUTYL)PIPERAZINE-2,5-DIONE
• 2,5-Piperazinedione,3-(4-aminobutyl)-,(S)-(9CI)
• SCHEMBL21683106
• DTXSID60668281

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.64%	91.11%
CHEMBL4581	P52732	Kinesin-like protein 1	92.45%	93.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	91.12%	91.38%
CHEMBL255	P29275	Adenosine A2b receptor	89.84%	98.59%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL3384	Q16512	Protein kinase N1	86.87%	80.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.90%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	85.21%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.63%	95.50%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	84.24%	96.11%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.60%	88.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.38%	95.56%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	80.06%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45115653
• LOTUS: LTS0081770
• wikiData: Q82588366