2'-epi-Fumiquinazoline C

Details

• Internal ID: e9998a85-5754-4c13-a77e-2a149a7634e6
• Taxonomy: Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
• IUPAC Name: (1R,2'S,3'aR,12R,14S)-2',12-dimethylspiro[13-oxa-2,10,17-triazatetracyclo[10.3.2.02,11.04,9]heptadeca-4,6,8,10-tetraene-14,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,16-trione
• SMILES (Canonical): CC1C(=O)N2C(N1)C3(CC4C(=O)NC(O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
• SMILES (Isomeric): C[C@H]1C(=O)N2[C@@H](N1)[C@]3(C[C@@H]4C(=O)N[C@](O3)(C5=NC6=CC=CC=C6C(=O)N45)C)C7=CC=CC=C72
• InChI: InChI=1S/C24H21N5O4/c1-12-19(31)28-16-10-6-4-8-14(16)24(22(28)25-12)11-17-18(30)27-23(2,33-24)21-26-15-9-5-3-7-13(15)20(32)29(17)21/h3-10,12,17,22,25H,11H2,1-2H3,(H,27,30)/t12-,17+,22+,23+,24-/m0/s1
• InChI Key: POEYRUBMWIOMTB-FBFRIGEZSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₁N₅O₄
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.15935417 g/mol
• Topological Polar Surface Area (TPSA): 103.00 Ų
• XlogP: 0.80

Synonyms

• DTXSID00904478
• 2002494-32-6

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
CHEMBL3038477	P67870	Casein kinase II alpha/beta	97.34%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.78%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.16%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	94.61%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.54%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.85%	86.33%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.84%	96.25%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.94%	92.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL204	P00734	Thrombin	86.94%	96.01%
CHEMBL1937	Q92769	Histone deacetylase 2	84.94%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.72%	94.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.99%	96.39%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.59%	100.00%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.03%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132600219
• LOTUS: LTS0131154
• wikiData: Q81983177