6-Benzyl-3-(hydroxymethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

Details

• Internal ID: f6bfdff9-ea36-40ad-bc36-1f4969419832
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-benzyl-3-(hydroxymethyl)-1-methyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
• SMILES (Canonical): CN1C(=O)C(NC(=O)C1(CC2=CC=CC=C2)SC)(CO)SC
• SMILES (Isomeric): CN1C(=O)C(NC(=O)C1(CC2=CC=CC=C2)SC)(CO)SC
• InChI: InChI=1S/C15H20N2O3S2/c1-17-13(20)14(10-18,21-2)16-12(19)15(17,22-3)9-11-7-5-4-6-8-11/h4-8,18H,9-10H2,1-3H3,(H,16,19)
• InChI Key: UHSDUNORVAKCRV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₃S₂
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.09153485 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

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
CHEMBL2581	P07339	Cathepsin D	99.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.10%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.54%	90.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.43%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.32%	85.14%
CHEMBL5805	Q9NR97	Toll-like receptor 8	80.14%	96.25%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5246428
• LOTUS: LTS0078386
• wikiData: Q104198227