(8S)-8-phenyl-1,5,9,13-tetrazacycloheptadecan-6-one

Details

• Internal ID: 5eead20e-9abf-42f9-9694-6926eb276402
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: (8S)-8-phenyl-1,5,9,13-tetrazacycloheptadecan-6-one
• SMILES (Canonical): C1CCNCCCNC(=O)CC(NCCCNC1)C2=CC=CC=C2
• SMILES (Isomeric): C1CCNCCCNC(=O)C[C@H](NCCCNC1)C2=CC=CC=C2
• InChI: InChI=1S/C19H32N4O/c24-19-16-18(17-8-2-1-3-9-17)22-14-6-12-20-10-4-5-11-21-13-7-15-23-19/h1-3,8-9,18,20-22H,4-7,10-16H2,(H,23,24)/t18-/m0/s1
• InChI Key: XLQJYFZMKKAAMB-SFHVURJKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂N₄O
• Molecular Weight: 332.50 g/mol
• Exact Mass: 332.25761166 g/mol
• Topological Polar Surface Area (TPSA): 65.20 Ų
• XlogP: 0.90

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
CHEMBL3137262	O60341	LSD1/CoREST complex	96.83%	97.09%
CHEMBL2581	P07339	Cathepsin D	96.35%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.79%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	89.09%	92.97%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.20%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.80%	96.09%
CHEMBL228	P31645	Serotonin transporter	81.76%	95.51%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.03%	92.67%

Plants that contains it

• Verbascum pseudonobile

Cross-Links

• PubChem: 15286482
• LOTUS: LTS0110196
• wikiData: Q104667756