Celabenzine

Details

• Internal ID: 5bcee88f-baf1-4236-8e3e-0b131090def0
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
• SMILES (Canonical): C1CCN(CCCNC(=O)CC(NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
• SMILES (Isomeric): C1CCN(CCCNC(=O)C[C@H](NC1)C2=CC=CC=C2)C(=O)C3=CC=CC=C3
• InChI: InChI=1S/C23H29N3O2/c27-22-18-21(19-10-3-1-4-11-19)24-14-7-8-16-26(17-9-15-25-22)23(28)20-12-5-2-6-13-20/h1-6,10-13,21,24H,7-9,14-18H2,(H,25,27)/t21-/m0/s1
• InChI Key: LSYKFBZWBDMZLQ-NRFANRHFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₉N₃O₂
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.22597718 g/mol
• Topological Polar Surface Area (TPSA): 61.40 Ų
• XlogP: 2.60

Synonyms

• (2S)-9-benzoyl-2-phenyl-1,5,9-triazacyclotridecan-4-one
• 53938-08-2
• C10578
• AC1L9DIB
• celabazine
• DTXSID70331974
• CHEBI:132335
• Q27106115

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
CHEMBL220	P22303	Acetylcholinesterase	96.58%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	96.45%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.39%	99.23%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.09%	93.04%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.58%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	89.88%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.90%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL4208	P20618	Proteasome component C5	88.42%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.34%	86.33%
CHEMBL5028	O14672	ADAM10	84.77%	97.50%
CHEMBL2535	P11166	Glucose transporter	83.97%	98.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.88%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.40%	95.83%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.01%	93.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.90%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.77%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.60%	93.99%

Plants that contains it

• Gymnosporia mossambicensis

Cross-Links

• PubChem: 442847
• LOTUS: LTS0265582
• wikiData: Q27106115