6-Benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione

Details

• Internal ID: 1e8441fd-e157-4848-8cff-8cbee36352f6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 6-benzyl-1-methyl-3-propan-2-yl-1,4-diazepane-2,5,7-trione
• SMILES (Canonical): CC(C)C1C(=O)N(C(=O)C(C(=O)N1)CC2=CC=CC=C2)C
• SMILES (Isomeric): CC(C)C1C(=O)N(C(=O)C(C(=O)N1)CC2=CC=CC=C2)C
• InChI: InChI=1S/C16H20N2O3/c1-10(2)13-16(21)18(3)15(20)12(14(19)17-13)9-11-7-5-4-6-8-11/h4-8,10,12-13H,9H2,1-3H3,(H,17,19)
• InChI Key: UPLLAHJXKAOMHF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₃
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.14739250 g/mol
• Topological Polar Surface Area (TPSA): 66.50 Ų
• XlogP: 2.10

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	99.55%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.74%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.03%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	86.40%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.29%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.41%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	83.84%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.44%	94.45%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.27%	82.69%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163010474
• LOTUS: LTS0124108
• wikiData: Q105276858