Aniquinazoline C

Details

• Internal ID: 32c10c70-09ec-4861-ae21-4ad76ad889bf
• Taxonomy: Organoheterocyclic compounds > Azolidines > Imidazolidines > Phenylimidazolidines
• IUPAC Name: (1S,4R)-1-hydroxy-4-[2-hydroxy-2-[(2R,4S)-5-oxo-1-phenyl-4-propan-2-ylimidazolidin-2-yl]propyl]-1-methyl-2,4-dihydropyrazino[2,1-b]quinazoline-3,6-dione
• SMILES (Canonical): CC(C)C1C(=O)N(C(N1)C(C)(CC2C(=O)NC(C3=NC4=CC=CC=C4C(=O)N23)(C)O)O)C5=CC=CC=C5
• SMILES (Isomeric): CC(C)[C@H]1C(=O)N([C@@H](N1)C(C)(C[C@@H]2C(=O)N[C@@](C3=NC4=CC=CC=C4C(=O)N23)(C)O)O)C5=CC=CC=C5
• InChI: InChI=1S/C27H31N5O5/c1-15(2)20-23(35)31(16-10-6-5-7-11-16)24(29-20)26(3,36)14-19-21(33)30-27(4,37)25-28-18-13-9-8-12-17(18)22(34)32(19)25/h5-13,15,19-20,24,29,36-37H,14H2,1-4H3,(H,30,33)/t19-,20+,24-,26?,27+/m1/s1
• InChI Key: ALKYEXCSBFPRPV-ALXWUKCCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₁N₅O₅
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.23251911 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 1.60

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.51%	85.14%
CHEMBL2581	P07339	Cathepsin D	98.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.39%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.43%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	91.66%	94.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.38%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.85%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.11%	95.56%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	86.53%	95.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.14%	94.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.06%	94.62%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.39%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.53%	90.08%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.47%	96.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.64%	93.56%
CHEMBL1781	P11387	DNA topoisomerase I	80.52%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587840
• LOTUS: LTS0129052
• wikiData: Q77625133