Glypetelotine

Details

• Internal ID: e7eeea17-f5f2-488e-bbe6-6d1d840d97f2
• Taxonomy: Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles
• IUPAC Name: S-methyl N-[2-(1H-indol-3-yl)ethyl]-N-methylcarbamothioate
• SMILES (Canonical): CN(CCC1=CNC2=CC=CC=C21)C(=O)SC
• SMILES (Isomeric): CN(CCC1=CNC2=CC=CC=C21)C(=O)SC
• InChI: InChI=1S/C13H16N2OS/c1-15(13(16)17-2)8-7-10-9-14-12-6-4-3-5-11(10)12/h3-6,9,14H,7-8H2,1-2H3
• InChI Key: ASGGNXXOFLVYSB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆N₂OS
• Molecular Weight: 248.35 g/mol
• Exact Mass: 248.09833431 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: 2.90

Synonyms

• CHEMBL3314412
• NSC717777
• S-methyl N-[2-(1H-indol-3-yl)ethyl]-N-methylcarbamothioate
• BDBM50046397
• NSC-717777
• S-methyl N,N-2-[(1H)-indol-3-ethyl]methyl thiocarbamate

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	97.35%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.05%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.51%	95.56%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.06%	88.56%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.03%	90.71%
CHEMBL1914	P06276	Butyrylcholinesterase	91.52%	95.00%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	85.01%	95.48%
CHEMBL3401	O75469	Pregnane X receptor	83.61%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.55%	90.08%
CHEMBL255	P29275	Adenosine A2b receptor	81.97%	98.59%
CHEMBL2535	P11166	Glucose transporter	81.12%	98.75%

Plants that contains it

• Glycosmis petelotii

Cross-Links

• PubChem: 403138
• LOTUS: LTS0228072
• wikiData: Q104917808