N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide

Details

• Internal ID: 4341e217-c4af-4029-b766-4529a9c90d65
• Taxonomy: Organoheterocyclic compounds > Benzodioxoles
• IUPAC Name: N-(2-phenylethyl)-1,3-benzodioxole-5-carboxamide
• InChI: InChI=1S/C16H15NO3/c18-16(17-9-8-12-4-2-1-3-5-12)13-6-7-14-15(10-13)20-11-19-14/h1-7,10H,8-9,11H2,(H,17,18)
• InChI Key: KBJGLIJMWJNSKP-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₃
• Molecular Weight: 269.29 g/mol
• Exact Mass: 269.10519334 g/mol
• Topological Polar Surface Area (TPSA): 47.60 Ų
• XlogP: 3.00

Synonyms

• Cambridge id 5866306
• Oprea1_171857
• Oprea1_344988
• MLS001219550
• Benzo[1,3]dioxole-5-carboxylic acid phenethyl-amide
• CHEMBL1440317
• SCHEMBL17822164
• HMS2889P21
• AKOS003278699
• NCGC00245245-01
• SMR000608274
• AN-652/12270556
• Z27761692
• N-(2-PHENYLETHYL)-2H-1,3-BENZODIOXOLE-5-CARBOXAMIDE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293277	O15118	Niemann-Pick C1 protein	89.1 nM	Potency	via Super-PRED
CHEMBL1293294	P51151	Ras-related protein Rab-9A	89.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.50%	91.11%
CHEMBL4208	P20618	Proteasome component C5	92.73%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.02%	86.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.78%	96.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	89.07%	89.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	88.82%	93.81%
CHEMBL2039	P27338	Monoamine oxidase B	87.43%	92.51%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.91%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.31%	96.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.49%	94.80%
CHEMBL221	P23219	Cyclooxygenase-1	82.73%	90.17%
CHEMBL1741221	Q9Y4P1	Cysteine protease ATG4B	82.21%	87.50%
CHEMBL4531	P17931	Galectin-3	82.17%	96.90%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL2535	P11166	Glucose transporter	80.35%	98.75%

Plants that contains it

• Begonia nantoensis

Cross-Links

• PubChem: 669595
• LOTUS: LTS0183198
• wikiData: Q105138278