Quinadoline A

Details

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Internal ID 3d0d3110-586b-4143-8690-b10aa74f7aaf
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name 4-[(4-hydroxy-2,2-dimethyl-1-oxo-3,3a-dihydroimidazo[1,2-a]indol-4-yl)methyl]-1-propan-2-ylidene-4H-pyrazino[2,1-b]quinazoline-3,6-dione
SMILES (Canonical) CC(=C1C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)CC4(C5NC(C(=O)N5C6=CC=CC=C64)(C)C)O)C
SMILES (Isomeric) CC(=C1C2=NC3=CC=CC=C3C(=O)N2C(C(=O)N1)CC4(C5NC(C(=O)N5C6=CC=CC=C64)(C)C)O)C
InChI InChI=1S/C27H27N5O4/c1-14(2)20-21-28-17-11-7-5-9-15(17)23(34)31(21)19(22(33)29-20)13-27(36)16-10-6-8-12-18(16)32-24(27)30-26(3,4)25(32)35/h5-12,19,24,30,36H,13H2,1-4H3,(H,29,33)
InChI Key LCHQPVCRYDVSTJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C27H27N5O4
Molecular Weight 485.50 g/mol
Exact Mass 485.20630436 g/mol
Topological Polar Surface Area (TPSA) 114.00 Ų
XlogP 1.80

Synonyms

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BS-1461

2D Structure

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2D Structure of Quinadoline A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.86% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.27% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.95% 96.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 96.75% 94.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.00% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.06% 91.11%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.98% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.76% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 86.49% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 86.28% 98.59%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 84.42% 96.67%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.06% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.62% 89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 25146273
LOTUS LTS0178750
wikiData Q77510524