spiro[1-benzofuran-2,3'-2,9-dihydro-1H-pyrrolo[2,1-b]quinazoline]-3-one

Details

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Internal ID 8014d7ff-c081-4817-a89c-9a135f289c49
Taxonomy Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines
IUPAC Name spiro[1-benzofuran-2,3'-2,9-dihydro-1H-pyrrolo[2,1-b]quinazoline]-3-one
SMILES (Canonical) C1CN2CC3=CC=CC=C3N=C2C14C(=O)C5=CC=CC=C5O4
SMILES (Isomeric) C1CN2CC3=CC=CC=C3N=C2C14C(=O)C5=CC=CC=C5O4
InChI InChI=1S/C18H14N2O2/c21-16-13-6-2-4-8-15(13)22-18(16)9-10-20-11-12-5-1-3-7-14(12)19-17(18)20/h1-8H,9-11H2
InChI Key WTCJCMUXLLVBFN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C18H14N2O2
Molecular Weight 290.30 g/mol
Exact Mass 290.105527694 g/mol
Topological Polar Surface Area (TPSA) 41.90 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of spiro[1-benzofuran-2,3'-2,9-dihydro-1H-pyrrolo[2,1-b]quinazoline]-3-one

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
CHEMBL4040 P28482 MAP kinase ERK2 99.34% 83.82%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 97.10% 92.17%
CHEMBL2581 P07339 Cathepsin D 95.75% 98.95%
CHEMBL5805 Q9NR97 Toll-like receptor 8 92.97% 96.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.42% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.73% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.33% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.33% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.67% 99.23%
CHEMBL4208 P20618 Proteasome component C5 87.11% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.47% 91.11%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.42% 94.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Anisotes trisulcus

Cross-Links

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PubChem 163044722
LOTUS LTS0127354
wikiData Q105312392