Sedacrine

Details

• Internal ID: e0e8c3c0-056f-42b7-93ef-5c3186d4511b
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: 1-[2-(2-hydroxy-2-phenylethyl)-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-one
• SMILES (Canonical): CC(=O)CC1C=CCC(N1C)CC(C2=CC=CC=C2)O
• SMILES (Isomeric): CC(=O)CC1C=CCC(N1C)CC(C2=CC=CC=C2)O
• InChI: InChI=1S/C17H23NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,15-17,20H,10-12H2,1-2H3
• InChI Key: XPKBUMWSRMMYSD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₂
• Molecular Weight: 273.37 g/mol
• Exact Mass: 273.172878976 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 1.90

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.45%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.71%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.10%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.90%	90.17%
CHEMBL4040	P28482	MAP kinase ERK2	83.04%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.66%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.03%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.00%	91.11%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.94%	93.81%

Plants that contains it

• Sedum acre

Cross-Links

• PubChem: 433960
• LOTUS: LTS0043368
• wikiData: Q104375986