(E)-N-[4-[(2S)-2-hydroxy-4-methyl-5-oxo-2H-pyrrol-1-yl]butyl]-3-phenylprop-2-enamide

Details

• Internal ID: 08a80bf1-6939-4ac8-8892-5f8190baada5
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: (E)-N-[4-[(2S)-2-hydroxy-4-methyl-5-oxo-2H-pyrrol-1-yl]butyl]-3-phenylprop-2-enamide
• SMILES (Canonical): CC1=CC(N(C1=O)CCCCNC(=O)C=CC2=CC=CC=C2)O
• SMILES (Isomeric): CC1=C[C@@H](N(C1=O)CCCCNC(=O)/C=C/C2=CC=CC=C2)O
• InChI: InChI=1S/C18H22N2O3/c1-14-13-17(22)20(18(14)23)12-6-5-11-19-16(21)10-9-15-7-3-2-4-8-15/h2-4,7-10,13,17,22H,5-6,11-12H2,1H3,(H,19,21)/b10-9+/t17-/m0/s1
• InChI Key: BJWYJZGECNLLCG-FVNWOWOISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂N₂O₃
• Molecular Weight: 314.40 g/mol
• Exact Mass: 314.16304257 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.80

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	98.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.54%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.09%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.90%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	92.80%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.41%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.58%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.65%	99.23%
CHEMBL3524	P56524	Histone deacetylase 4	82.51%	92.97%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.61%	93.00%
CHEMBL5028	O14672	ADAM10	81.58%	97.50%
CHEMBL4208	P20618	Proteasome component C5	80.96%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.29%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.04%	99.17%

Plants that contains it

• Aphanamixis polystachya

Cross-Links

• PubChem: 162918961
• LOTUS: LTS0158716
• wikiData: Q104937426