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

CAS: 344930-95-6 Cat. No.: S287419 분자식: C₂₇H₃₂N₄O₇S 분자량: 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

동의어

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

사양 및 순도

≥98%(HPLC)

생화학 및 생리적 메커니즘

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

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%(HPLC)

이름과 식별자

정식 스마일

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

이성체 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

분자량

556.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Pyridopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:ethanol, Max Conc. mg/mL: 5.57, Max Conc. mM: 10; Solvent:DMSO, Max Conc. mg/mL: 13.92, Max Conc. mM: 25
• 분자량: 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

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 344930-95-6, the molecular formula is C??H??N?O?S, and the molecular weight is 556.63 g/mol. InChIKey DRZXDZYWZSKFDL-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.