Ceratinamine

Details

• Internal ID: f2d28622-4910-4ace-9dde-71a1ad741399
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenethylamines
• IUPAC Name: N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide
• InChI: InChI=1S/C13H15Br2N3O2/c14-10-6-9(2-3-16)7-11(15)13(10)20-5-1-4-18-12(19)8-17/h6-7H,1-5,16H2,(H,18,19)
• InChI Key: VLXGYEMZRIGDRH-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₅Br₂N₃O₂
• Molecular Weight: 405.08 g/mol
• Exact Mass: 404.95105 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 2.40

Synonyms

• CHEMBL478005
• SCHEMBL4753065
• N-[3-[4-(2-aminoethyl)-2,6-dibromophenoxy]propyl]-1-cyanoformamide

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.06%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.99%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.79%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.04%	94.73%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.56%	94.80%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.93%	97.21%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.67%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.54%	96.95%
CHEMBL2535	P11166	Glucose transporter	85.08%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.73%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.66%	96.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	83.53%	90.24%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.79%	90.24%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.22%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.67%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.48%	89.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.31%	85.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	81.07%	96.25%
CHEMBL4208	P20618	Proteasome component C5	80.93%	90.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	80.10%	95.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10573320
• LOTUS: LTS0077431
• wikiData: Q104401497