Wasalexin B

Details

• Internal ID: a5748777-39ef-43db-b9c3-681508af0295
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives
• IUPAC Name: (3Z)-3-[[bis(methylsulfanyl)methylideneamino]methylidene]-1-methoxyindol-2-one
• SMILES (Canonical): CON1C2=CC=CC=C2C(=CN=C(SC)SC)C1=O
• SMILES (Isomeric): CON1C2=CC=CC=C2/C(=C/N=C(SC)SC)/C1=O
• InChI: InChI=1S/C13H14N2O2S2/c1-17-15-11-7-5-4-6-9(11)10(12(15)16)8-14-13(18-2)19-3/h4-8H,1-3H3/b10-8-
• InChI Key: JJQPWCPYNJNWID-NTMALXAHSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄N₂O₂S₂
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.04967004 g/mol
• Topological Polar Surface Area (TPSA): 92.50 Ų
• XlogP: 2.80

Synonyms

• CHEBI:174781
• (3Z)-3-[[bis(methylsulanyl)methylideneamino]methylidene]-1-methoxyindol-2-one
• (3Z)-3-[[bis(methylsulfanyl)methylideneamino]methylidene]-1-methoxyindol-2-one
• (3Z)-3-({[bis(methylsulfanyl)methylidene]amino}methylidene)-1-methoxy-2,3-dihydro-1H-indol-2-one

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	96.79%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.56%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.40%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.33%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.80%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL2535	P11166	Glucose transporter	83.25%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.96%	99.23%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.49%	96.67%
CHEMBL4208	P20618	Proteasome component C5	80.36%	90.00%

Plants that contains it

• Eutrema halophilum
• Eutrema japonicum

Cross-Links

• PubChem: 11380859
• LOTUS: LTS0239759
• wikiData: Q105129829