SSR 69071 - ≥98%(HPLC) , CAS No.344930-95-6

CAS: 344930-95-6 Cat. No.: S287419 Peso molecular: 556.63 PubChem CID: 9872438

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-(4-Isopropyl-6-methoxy-1,1,3-trioxo-1,3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethoxy)-9-(2-piperidin-1-yl-ethoxy)-pyrido[1,2-a]pyrimidin-4-one | NCGC00254231-01 | 4-Isopropyl-6-methoxy-2-(((4-oxo-9-(2-(piperidin-1-yl)ethoxy)-4H-pyrido[1,2-a]pyrimid

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

2-(4-Isopropyl-6-methoxy-1, 1, 3-trioxo-1, 3-dihydro-1lambda*6*-benzo[d]isothiazol-2-ylmethoxy)-9-(2-piperidin-1-yl-ethoxy)-pyrido[1, 2-a]pyrimidin-4-one | NCGC00254231-01 | 4-Isopropyl-6-methoxy-2-(((4-oxo-9-(2-(piperidin-1-yl)ethoxy)-4H-pyrido[1, 2-a]pyrimid

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

High affinity, potent inhibitor of human leukocyte elastase (HLE) (IC50= 3.9 nM). Displays species-selectivity (Kivalues are 0.017, 1.70, 3.01, 58 and > 100 nM for human, mouse, rat, rabbit and porcine elastase respectively). Inhibits HLE-induced lung he

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5
• IUPAC Name: 6-methoxy-1,1-dioxo-2-[[4-oxo-9-(2-piperidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-2-yl]oxymethyl]-4-propan-2-yl-1,2-benzothiazol-3-one
• InChIKey: DRZXDZYWZSKFDL-UHFFFAOYSA-N
• INCHI: 1S/C27H32N4O7S/c1-18(2)20-14-19(36-3)15-22-25(20)27(33)31(39(22,34)35)17-38-23-16-24(32)30-11-7-8-21(26(30)28-23)37-13-12-29-9-5-4-6-10-29/h7-8,11,14-16,18H,4-6,9-10,12-13,17H2,1-3H3
• Isómeros SMILES: CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5
• PubChem CID: 9872438
• Peso molecular: 556.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridopyrimidines
• Alternative Parents: Benzothiazoles Anisoles Alkyl aryl ethers Pyrimidones Pyridines and derivatives Piperidines Heteroaromatic compounds Vinylogous esters Organosulfonic acids and derivatives Lactams Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Pyridopyrimidine - 1,2-benzothiazole - Anisole - Alkyl aryl ether - Pyrimidone - Piperidine - Pyridine - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Lactam - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Carboxylic acid derivative - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyridopyrimidines. These are compounds containing a pyridopyrimidine, which consists of a pyridine fused to a pyrimidine. Pyridine is 6-membered ring consisting of five carbon atoms and a nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

Objetivos asociados (humanos)

VDR Tclin Vitamin D receptor (26531 Activities)

Discover Target: VDR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:ethanol, Max Conc. mg/mL: 5.57, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 13.92, Max Conc. mM: 25
• Peso molecular: 556.600 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 556.199 Da
• Monoisotopic Mass: 556.199 Da
• Topological Polar Surface Area: 126.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1