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6-Aminonicotinic acid

$68

  • Brand : BIOFRON

  • Catalogue Number : BN-O1186

  • Specification : 98%(HPLC)

  • CAS number : 3167-49-5

  • Formula : C6H6N2O2

  • Molecular Weight : 138.12

  • PUBCHEM ID : 18496

  • Volume : 5mg

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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.

PMID

27634290

Abstract

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.

KEYWORDS

3D-QSAR; MD simulations; P2Y12 antagonists; anti-platelet; docking.

Title

Investigating the Binding Mechanism of Novel 6-aminonicotinate-based Antagonists With P2Y 12 by 3D-QSAR, Docking and Molecular Dynamics Simulations

Author

Shengfu Zhou 1, Danqing Fang 2, Shepei Tan 1, Weicong Lin 1, Wenjuan Wu 1, Kangcheng Zheng 3

Publish date

Oct-17

Abstract

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.

KEYWORDS

2-Aminonicotinic acid analogues; GABA-A receptor agonists; Structure-activity studies.

Title

Synthesis and Pharmacological Evaluation of 6-aminonicotinic Acid Analogues as Novel GABA(A) Receptor Agonists

Author

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

Publish date

2014 Sep 12

PMID

13816712

Title

6-Aminonicotinamide and 6-aminonicotinic Acid Metabolism in Nucleated and Nonnucleated Erythrocytes

Author

L S DIETRICH, I M FRIEDLAND

Publish date

1960 Jun;


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