Eudistomine K

Details

• Internal ID: e9637a6c-b202-4991-82fb-cd0f7a126bcc
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
• IUPAC Name: (2S,3S)-15-bromo-7-oxa-5-thia-8,18-diazatetracyclo[9.7.0.02,8.012,17]octadeca-1(11),12(17),13,15-tetraen-3-amine
• SMILES (Canonical): C1CN2C(C(CSCO2)N)C3=C1C4=C(N3)C=C(C=C4)Br
• SMILES (Isomeric): C1CN2[C@@H]([C@@H](CSCO2)N)C3=C1C4=C(N3)C=C(C=C4)Br
• InChI: InChI=1S/C14H16BrN3OS/c15-8-1-2-9-10-3-4-18-14(11(16)6-20-7-19-18)13(10)17-12(9)5-8/h1-2,5,11,14,17H,3-4,6-7,16H2/t11-,14+/m1/s1
• InChI Key: DBJUZIDWYRVTSZ-RISCZKNCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆BrN₃OS
• Molecular Weight: 354.27 g/mol
• Exact Mass: 353.01975 g/mol
• Topological Polar Surface Area (TPSA): 79.60 Ų
• XlogP: 2.40

Synonyms

• Eudistomine K
• CHEMBL4205765
• DTXSID101008309
• 11-Bromo-1,2,7,8,13,13b-hexahydro-4H-[1,6,2]oxathiazepino[2',3':1,2]pyrido[3,4-b]indol-1-amine

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.77%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.66%	93.40%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.11%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.98%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.22%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.92%	95.56%
CHEMBL3384	Q16512	Protein kinase N1	92.05%	80.71%
CHEMBL1951	P21397	Monoamine oxidase A	90.75%	91.49%
CHEMBL1914	P06276	Butyrylcholinesterase	90.30%	95.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.93%	89.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.67%	95.89%
CHEMBL4208	P20618	Proteasome component C5	87.34%	90.00%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	85.73%	96.42%
CHEMBL1781	P11387	DNA topoisomerase I	83.39%	97.00%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.27%	80.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.13%	89.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.97%	88.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.57%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.31%	94.00%
CHEMBL5443	O00311	Cell division cycle 7-related protein kinase	82.04%	96.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 184888
• LOTUS: LTS0045176
• wikiData: Q83004724