Sclerotigenin

Details

• Internal ID: dbf86cc7-5a98-43cd-9ff7-88d9e36ae87e
• Taxonomy: Organoheterocyclic compounds > Pyrimidodiazepines
• IUPAC Name: 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• SMILES (Canonical): C1C2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C(=O)N1
• SMILES (Isomeric): C1C2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4C(=O)N1
• InChI: InChI=1S/C16H11N3O2/c20-15-11-6-2-4-8-13(11)19-14(9-17-15)18-12-7-3-1-5-10(12)16(19)21/h1-8H,9H2,(H,17,20)
• InChI Key: NGYKOTTXJAPLPC-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₁N₃O₂
• Molecular Weight: 277.28 g/mol
• Exact Mass: 277.085126602 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 1.50

Synonyms

• 65641-84-1
• 6,7-dihydro-quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• 6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• CHEMBL490538
• SCHEMBL10871850
• NGYKOTTXJAPLPC-UHFFFAOYSA-
• NGYKOTTXJAPLPC-UHFFFAOYSA-N
• 6,7-dihydro-5H,13H-quinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• InChI=1/C16H11N3O2/c20-15-11-6-2-4-8-13(11)19-14(9-17-15)18-12-7-3-1-5-10(12)16(19)21/h1-8H,9H2,(H,17,20)

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	96.70%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.28%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.69%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.53%	95.56%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	92.56%	96.47%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.32%	92.67%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	89.58%	96.39%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	87.56%	96.67%
CHEMBL5805	Q9NR97	Toll-like receptor 8	87.07%	96.25%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.10%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.93%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	85.54%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.43%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.23%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.85%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.83%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.72%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.91%	98.75%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.42%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10802469
• LOTUS: LTS0085972
• wikiData: Q75067971