Pyrizinostatin

Details

• Internal ID: 0798abdd-8ac0-449b-a191-aca70a902ddf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 2,6,8-trimethyl-4a-(2-oxopropyl)-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
• SMILES (Canonical): CC(=O)CC12C(=NN(C(=O)N1)C)N(C(=O)N(C2=O)C)C
• SMILES (Isomeric): CC(=O)CC12C(=NN(C(=O)N1)C)N(C(=O)N(C2=O)C)C
• InChI: InChI=1S/C11H15N5O4/c1-6(17)5-11-7(13-16(4)9(19)12-11)14(2)10(20)15(3)8(11)18/h5H2,1-4H3,(H,12,19)
• InChI Key: HUZNODILVCXFIG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅N₅O₄
• Molecular Weight: 281.27 g/mol
• Exact Mass: 281.11240398 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: -1.80

Synonyms

• 3-Hydroxy-2,6,8-trimethyl-4a-(2-oxopropyl)-2,8-dihydropyrimido(5,4-e)(1,2,4)triazine-5,7(4aH,6H)-dione
• 3-Hydroxy-2,6,8-trimethyl-4a-(2-oxopropyl)-2,8-dihydropyrimido[5,4-e][1,2,4]triazine-5,7(4aH,6H)-dione
• RefChem:1067933
• DTXCID701361511
• Pyrizinostatin
• 146406-84-0
• NSC660427
• 2,6,8-trimethyl-4a-(2-oxopropyl)-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
• 2,4,4a,8-tetrahydro-2,6,8-trimethyl-4a-(2-oxopropyl)pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione
• CHEMBL1988357
• NSC-660427
• NCI60_021143
• Pyrimido(5,4-e)-1,2,4-triazine-3,5,7(6H)-trione, 2,4,4a,8-tetrahydro-4a-(2-oxopropyl)-2,6,8-trimethyl-
• 4a-acetonyl-2,6,8-trimethyl-4H-pyrimido[5,4-e][1,2,4]triazine-3,5,7-trione
• 2,4,4a,8-Tetrahydro-2,6, 8-trimethy-4a-(2-oxopropyl)pyrimido {[5,4-e]-1,2,4-triazine-3,5,} 7(6H)-trione
• 2,4a,8-Tetrahydro-2,6,8-trimethy-4a-(2-oxopropyl)pyrimido [5,4-e]-1,2,4-triazine-3,5,7(6H)-trione
• 2,6,8-Trimethyl-4a-(2-oxopropyl)-2,4,4a,8-tetrahydropyrimido[5,4-e][1,2,4]triazine-3,5,7(6H)-trione

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	96.10%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.04%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.00%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.30%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.38%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.10%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127007
• LOTUS: LTS0234166
• wikiData: Q75063030