NOS1-IN-1 - Moligand™, ≥98% , Inhibitor of Neuronal NOS, CAS No.357965-99-2, Inhibitor of Neuronal NOS

CAS: 357965-99-2 Cat. No.: N340474 Molecular Weight: 589.37 EC Number: 636-866-7 PubChem CID: 71311606

GRADE & PURITY Moligand™, ≥98%

Synonyms

NYWNMNBIORWOSQ-QTPLPEIMSA-N | N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N'-nitroguanidine tris(trifluoroacetate) salt, >=98% (HPLC), powder | NOS1-IN-1 | 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid | nNOS-

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

NYWNMNBIORWOSQ-QTPLPEIMSA-N | N-[(4S)-4-amino-5-[(2-aminoethyl)amino]pentyl]-N'-nitroguanidine tris(trifluoroacetate) salt, >=98% (HPLC), powder | NOS1-IN-1 | 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;2, 2, 2-trifluoroacetic acid | nNOS-

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

NOS1-IN-1 is a selective and cell-permeable nNOS inhibitor with a Ki of 120 nM. NOS1-IN-1 exhibits 2617-fold and 325-fold selectivity over eNOS (Ki=39 μM) and iNOS (Ki=325 μM) , respectively. NOS1-IN-1 can be used for the research of neurological disease,

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of Neuronal NOS

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C(CC(CNCCN)N)CN=C(N)N[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• IUPAC Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine;2,2,2-trifluoroacetic acid
• InChIKey: NYWNMNBIORWOSQ-QTPLPEIMSA-N
• INCHI: 1S/C8H21N7O2.3C2HF3O2/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*3-2(4,5)1(6)7/h7,12H,1-6,9-10H2,(H3,11,13,14);3*(H,6,7)/t7-;;;/m0.../s1
• Isomeric SMILES: C(C[C@@H](CNCCN)N)CN=C(N)N[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O
• WGK Germany: 3
• PubChem CID: 71311606
• Molecular Weight: 589.37

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Guanidines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Guanidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitroguanidines
• Alternative Parents: Nitramines Alpha-halocarboxylic acids Propargyl-type 1,3-dipolar organic compounds Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Carboximidamides Organofluorides Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Not available
• Substituents: Nitroguanidine - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Nitramine - Organic nitro compound - Carboxylic acid derivative - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Secondary amine - Carboximidamide - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxygen compound - Primary aliphatic amine - Alkyl halide - Organooxygen compound - Primary amine - Organic oxide - Amine - Organic zwitterion - Carbonyl group - Alkyl fluoride - Organic salt - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroguanidines. These are organonitrogen compounds containing a nitro group, which is N-linked to a guanidine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

NOS1 Tchem Nitric oxide synthase, brain (0 Activities)

Discover Target: NOS1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Chemical and Physical Properties

• Solubility: Soluble in water (50 mg/mL).
• Sensitivity: Light and moisture sensitive
• Molecular Weight: 589.370 g/mol
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 21
• Rotatable Bond Count: 9
• Exact Mass: 589.154 Da
• Monoisotopic Mass: 589.154 Da
• Topological Polar Surface Area: 272.000 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 324.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 4

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