methyl N-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]carbamodithioate

Details

• Internal ID: d9a96784-a27d-45bf-a944-ec4438654026
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Beta amino acids and derivatives
• IUPAC Name: methyl N-[[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]methyl]carbamodithioate
• SMILES (Canonical): CSC(=S)NCC1(C2=CC=CC=C2NC1=O)O
• SMILES (Isomeric): CSC(=S)NC[C@@]1(C2=CC=CC=C2NC1=O)O
• InChI: InChI=1S/C11H12N2O2S2/c1-17-10(16)12-6-11(15)7-4-2-3-5-8(7)13-9(11)14/h2-5,15H,6H2,1H3,(H,12,16)(H,13,14)/t11-/m0/s1
• InChI Key: DXLDPLVGKCAHPY-NSHDSACASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O₂S₂
• Molecular Weight: 268.40 g/mol
• Exact Mass: 268.03401998 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 1.50

Synonyms

There are no found synonyms.

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL4208	P20618	Proteasome component C5	94.61%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.89%	82.69%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.54%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.44%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	80.03%	98.59%

Plants that contains it

• Brassica oleracea

Cross-Links

• PubChem: 53483538
• LOTUS: LTS0083219
• wikiData: Q104991059