Spiroquinazoline

Details

• Internal ID: ae42e6b5-95a3-43be-81ba-e389f6d3ab8e
• Taxonomy: Organoheterocyclic compounds > Pyridopyrimidines
• IUPAC Name: (1R,3'aS,12R,16R)-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): CC12C3=NC4=CC=CC=C4C(=O)N3C(CC15C6NCC(=O)N6C7=CC=CC=C57)C(=O)N2
• SMILES (Isomeric): C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@]15[C@H]6NCC(=O)N6C7=CC=CC=C57)C(=O)N2
• 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)/t16-,21+,22+,23+/m1/s1
• InChI Key: SIIMITFGYHVBGG-FGSBKAERSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• 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

• CHEMBL515179
• 6KQ3QJ08FF
• (-)-SPIROQUINAZOLINE
• SPIROQUINAZOLINE [MI]
• BDBM50292436
• (1R,3'aS,12R,16R)-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
• SPIRO(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, 1',9'A-DIHYDRO-1-METHYL-, (1R,4R,9'R,9'AS)-REL-(-)-
• SPIRO(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, 1',9'A-DIHYDRO-1-METHYL-, (1R-(1.ALPHA.,4.ALPHA.,13R*(S*)))-

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
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

• Cynoglossum australe
• Cynoglossum creticum
• Cynoglossum officinale
• Cynoglossum zeylanicum
• Echium pininana
• Echium rauwolfii
• Echium vulgare
• Symphytum officinale
• Symphytum uplandicum

Cross-Links

• PubChem: 10409484
• LOTUS: LTS0229705
• wikiData: Q105032816