Circumdatin C

Details

• Internal ID: a3c4b48c-3f76-4379-8d2c-ab8e3aa3500b
• Taxonomy: Organoheterocyclic compounds > Pyrimidodiazepines
• IUPAC Name: (7S)-3-hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione
• InChI: InChI=1S/C17H13N3O3/c1-9-15-19-13-5-3-2-4-11(13)17(23)20(15)14-7-6-10(21)8-12(14)16(22)18-9/h2-9,21H,1H3,(H,18,22)/t9-/m0/s1
• InChI Key: RZQWOVDHZGSLCQ-VIFPVBQESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₃N₃O₃
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.09569129 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 1.60

Synonyms

• (7S)-3-hydroxy-7-methyl-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.65%	85.14%
CHEMBL2581	P07339	Cathepsin D	97.88%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.07%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.87%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.97%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.10%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.00%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.12%	91.11%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	86.01%	92.67%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.77%	98.46%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.00%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.31%	91.49%
CHEMBL2535	P11166	Glucose transporter	82.31%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10494923
• LOTUS: LTS0211678
• wikiData: Q77383814