Catalogue Number
BN-O1186
Analysis Method
Specification
98%(HPLC)
Storage
2-8°C
Molecular Weight
138.12
Appearance
Botanical Source
Structure Type
Category
SMILES
C1=CC(=NC=C1C(=O)O)N
Synonyms
5-carboxy-2-aminopyridine/6-Aminonicotinicacid/6-Imino-1,6-dihydro-3-pyridinecarboxylic acid/3-Pyridinecarboxylic acid, 6-amino-/6-aminopyridine-3-carboxylic acid/Nicotinic acid,6-amino/2-amino-5-carboxypyridine/Cinchomeronic acid/3-Pyridinecarboxylic acid, 1,6-dihydro-6-imino-/3-Pyridinecarboxylic acid,6-amino/2-Amino-5-pyridinecarboxylic acid/6-Aminonicotinic acid/2-aminopyridine-5-carboxylic acid/T6NJ BZ EVQ/6-Amino nicotinic acid
IUPAC Name
6-aminopyridine-3-carboxylic acid
Density
1.4±0.1 g/cm3
Solubility
Flash Point
88.4±30.1 °C
Boiling Point
222.6±50.0 °C at 760 mmHg
Melting Point
>300 °C(lit.)
InChl
InChl Key
ZCIFWRHIEBXBOY-UHFFFAOYSA-N
WGK Germany
RID/ADR
HS Code Reference
Personal Projective Equipment
Correct Usage
For Reference Standard and R&D, Not for Human Use Directly.
Meta Tag
provides coniferyl ferulate(CAS#:3167-49-5) MSDS, density, melting point, boiling point, structure, formula, molecular weight etc. Articles of coniferyl ferulate are included as well.>> amp version: coniferyl ferulate
No Technical Documents Available For This Product.
27634290
P2Y12 receptor is an attractive target for the anti-platelet therapies, treating various thrombotic diseases. In this work, a total of 107 6-aminonicotinate-based compounds as potent P2Y12 antagonists were studies by a molecular modeling study combining three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking and molecular dynamics (MD) simulations to explore the decisive binding conformations of these antagonists with P2Y12 and the structural features for the activity. The optimum CoMFA and CoMSIA models identified satisfactory robustness and good predictive ability, with R2 = .983, q2 = .805, [Formula: see text] = .881 for CoMFA model, and R2 = .935, q2 = .762, [Formula: see text] = .690 for CoMSIA model, respectively. The probable binding modes of compounds and key amino acid residues were revealed by molecular docking. MD simulations and MM/GBSA free energy calculations were further performed to validate the rationality of docking results and to compare the binding modes of several compound pairs with different activities, and the key residues (Val102, Tyr105, Tyr109, His187, Val190, Asn191, Phe252, His253, Arg256, Tyr259, Thr260, Val279, and Lys280) for the higher activity were pointed out. The binding energy decomposition indicated that the hydrophobic and hydrogen bond interactions play important roles for the binding of compounds to P2Y12. We hope these results could be helpful in design of potent and selective P2Y12 antagonists.
3D-QSAR; MD simulations; P2Y12 antagonists; anti-platelet; docking.
Investigating the Binding Mechanism of Novel 6-aminonicotinate-based Antagonists With P2Y 12 by 3D-QSAR, Docking and Molecular Dynamics Simulations
Shengfu Zhou 1, Danqing Fang 2, Shepei Tan 1, Weicong Lin 1, Wenjuan Wu 1, Kangcheng Zheng 3
Oct-17
A series of 6-aminonicotinic acid analogues have been synthesized and pharmacologically characterized at native and selected recombinant GABA(A) receptors. 6-Aminonicotinic acid (3) as well as 2- and 4-alkylated analogues (9-11, 14-16) display low to mid-micromolar GABA(A)R binding affinities to native GABA(A) receptors (K(i) 1.1-24 μM). The tetrahydropyridine analogue of 3 (22) shows low-nanomolar affinity (K(i) 0.044 μM) and equipotency as an agonist to GABA itself as well as the standard GABA(A) agonist isoguvacine. Cavities surrounding the core of the GABA binding pocket were predicted by molecular interaction field calculations and docking studies in a α1β2γ2 GABA(A) receptor homology model, and were confirmed by affinities of substituted analogues of 3. The tight steric requirements observed for the remarkably few GABA(A)R agonists reported to date is challenged by our findings. New openings for agonist design are proposed which potentially could facilitate the exploration of different pharmacological profiles within the GABA(A)R area.
2-Aminonicotinic acid analogues; GABA-A receptor agonists; Structure-activity studies.
Synthesis and Pharmacological Evaluation of 6-aminonicotinic Acid Analogues as Novel GABA(A) Receptor Agonists
Jette G Petersen 1, Troels Sørensen 2, Maria Damgaard 1, Birgitte Nielsen 1, Anders A Jensen 1, Thomas Balle 2, Rikke Bergmann 1, Bente Frølund 3
2014 Sep 12
13816712
6-Aminonicotinamide and 6-aminonicotinic Acid Metabolism in Nucleated and Nonnucleated Erythrocytes
L S DIETRICH, I M FRIEDLAND
1960 Jun;
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