3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide

Details

• Internal ID: 5ba80ebe-32d4-49bc-97d6-6b7b77226354
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 3-methylsulfanyl-N-[4-[(2-phenylacetyl)amino]butyl]prop-2-enamide
• SMILES (Canonical): CSC=CC(=O)NCCCCNC(=O)CC1=CC=CC=C1
• SMILES (Isomeric): CSC=CC(=O)NCCCCNC(=O)CC1=CC=CC=C1
• InChI: InChI=1S/C16H22N2O2S/c1-21-12-9-15(19)17-10-5-6-11-18-16(20)13-14-7-3-2-4-8-14/h2-4,7-9,12H,5-6,10-11,13H2,1H3,(H,17,19)(H,18,20)
• InChI Key: HHDWASZUEPJCND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂N₂O₂S
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.14019912 g/mol
• Topological Polar Surface Area (TPSA): 83.50 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
CHEMBL2581	P07339	Cathepsin D	98.85%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	98.48%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.52%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.43%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.31%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.30%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.27%	94.73%
CHEMBL2039	P27338	Monoamine oxidase B	88.13%	92.51%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.82%	95.50%
CHEMBL3492	P49721	Proteasome Macropain subunit	85.80%	90.24%
CHEMBL3902	P09211	Glutathione S-transferase Pi	85.34%	93.81%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.42%	96.67%
CHEMBL5028	O14672	ADAM10	81.10%	97.50%

Plants that contains it

• Aglaia edulis
• Aglaia leptantha

Cross-Links

• PubChem: 85152186
• LOTUS: LTS0160548
• wikiData: Q105028223