Rac-erucalexin

Details

• Internal ID: 55f89a2b-6523-4853-9121-f64aa435132d
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: 1'-methoxy-2-methylsulfanylspiro[4H-1,3-thiazole-5,2'-indole]-3'-one
• SMILES (Canonical): CON1C2=CC=CC=C2C(=O)C13CN=C(S3)SC
• SMILES (Isomeric): CON1C2=CC=CC=C2C(=O)C13CN=C(S3)SC
• InChI: InChI=1S/C12H12N2O2S2/c1-16-14-9-6-4-3-5-8(9)10(15)12(14)7-13-11(17-2)18-12/h3-6H,7H2,1-2H3
• InChI Key: NWXCYTLRPXQKOZ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂N₂O₂S₂
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.03401998 g/mol
• Topological Polar Surface Area (TPSA): 92.50 Ų
• XlogP: 2.70

Synonyms

• CHEMBL2253035

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
CHEMBL2581	P07339	Cathepsin D	97.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.59%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	91.82%	83.82%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.89%	96.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.34%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.25%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.95%	93.40%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.82%	93.65%
CHEMBL2535	P11166	Glucose transporter	82.56%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.44%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.08%	82.69%
CHEMBL221	P23219	Cyclooxygenase-1	80.97%	90.17%

Plants that contains it

• Erucastrum gallicum

Cross-Links

• PubChem: 11507426
• LOTUS: LTS0214380
• wikiData: Q105186850