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(1R-(1alpha,4alpha,13R*(S*)))-1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 04c81d5d-cb5e-48ce-abea-4c82e2be2ae7
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name 12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H19N5O3/c1-22-20-25-14-8-4-2-6-12(14)19(31)28(20)16(18(30)26-22)10-23(22)13-7-3-5-9-15(13)27-17(29)11-24-21(23)27/h2-9,16,21,24H,10-11H2,1H3,(H,26,30)
InChI Key SIIMITFGYHVBGG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H19N5O3
Molecular Weight 413.40 g/mol
Exact Mass 413.14878949 g/mol
Topological Polar Surface Area (TPSA) 94.10 Ų
XlogP 0.80

Synonyms

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12-Methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
6KQ3QJ08FF
UNII-6KQ3QJ08FF
(1R-(1alpha,4alpha,13R*(S*)))-1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione
DTXSID20935608
1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione (1R-(1alpha,4alpha,13R*(S*)))-
12-Hydroxy-6-methyl-1',8,9,9'a-tetrahydrospiro[6,9-(azenometheno)pyrido[2,1-b]quinazoline-7,9'-imidazo[1,2-a]indole]-3',11(2'H,6H)-dione
Spiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-alpha)indole)-3,3',6(1H,2'H,4H)-trione, 1',9'a-dihydro-1-methyl- (1R-(1alpha,4alpha,13R*(S*)))-

2D Structure

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2D Structure of (1R-(1alpha,4alpha,13R*(S*)))-1',9'a-Dihydro-1-methylspiro(1,4-ethano-2H-pyrazino(2,1-b)quinazoline-13,9'-(9H)imidazo(1,2-a)indole)-3,3',6(1H,2'H,4H)-trione

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
CHEMBL1914 P06276 Butyrylcholinesterase 98.89% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.22% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.43% 95.56%
CHEMBL2581 P07339 Cathepsin D 94.11% 98.95%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 94.07% 92.67%
CHEMBL1937 Q92769 Histone deacetylase 2 93.69% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.90% 85.14%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 92.26% 94.62%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.68% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.68% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.95% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 86.99% 92.98%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.80% 91.11%
CHEMBL5805 Q9NR97 Toll-like receptor 8 85.53% 96.25%
CHEMBL228 P31645 Serotonin transporter 84.33% 95.51%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.60% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 83.56% 96.39%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.47% 95.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.57% 94.23%
CHEMBL2535 P11166 Glucose transporter 81.40% 98.75%

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.
There are no matching plants.

Cross-Links

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PubChem 158373
LOTUS LTS0132522
wikiData Q82911685