N-Formylalbine

Details

• Internal ID: fe815c9f-b9db-4e66-8e20-9b9cec4d6f7a
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (1S,2R,9S,12S)-4-oxo-12-prop-2-enyl-7,11-diazatricyclo[7.3.1.02,7]tridec-5-ene-11-carbaldehyde
• SMILES (Canonical): C=CCC1C2CC(CN3C2CC(=O)C=C3)CN1C=O
• SMILES (Isomeric): C=CC[C@H]1[C@H]2C[C@@H](CN3[C@@H]2CC(=O)C=C3)CN1C=O
• InChI: InChI=1S/C15H20N2O2/c1-2-3-14-13-6-11(9-17(14)10-18)8-16-5-4-12(19)7-15(13)16/h2,4-5,10-11,13-15H,1,3,6-9H2/t11-,13+,14-,15+/m0/s1
• InChI Key: WASGYVQSAZPDIT-PMOUVXMZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀N₂O₂
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.152477885 g/mol
• Topological Polar Surface Area (TPSA): 40.60 Ų
• XlogP: 1.30

Synonyms

• WASGYVQSAZPDIT-RIXNLZLZSA-N

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	90.20%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.90%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.36%	96.09%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	89.01%	93.40%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.84%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.18%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.13%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.66%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.29%	94.45%

Plants that contains it

• Lupinus albescens

Cross-Links

• PubChem: 91748400
• LOTUS: LTS0226573
• wikiData: Q104254371