Voreloxin , DNA inhibitor, CAS No.175414-77-4, DNA inhibitor

CAS: 175414-77-4 Cat. No.: V125786 分子式: C₁₈H₁₉N₅O₄S 分子量: 401.44 PubChem CID: 9952884

Synonyms

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-[(3S,4S)-3-methoxy-4-(methylamino)-1-pyrrolidinyl]-4-oxo-1-(2-thiazolyl)- | Q18395775 | SNS 595 | VOSAROXIN [INN] | 1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 1,4-DIHYDRO-7-((3S,4S)-3-METHOXY-4-(METHYLAMINO)-1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

仕様

同義語

1,8-Naphthyridine-3-carboxylic acid, 1,4-dihydro-7-[(3S,4S)-3-methoxy-4-(methylamino)-1-pyrrolidinyl]-4-oxo-1-(2-thiazolyl)- | Q18395775 | SNS 595 | VOSAROXIN [INN] | 1,8-NAPHTHYRIDINE-3-CARBOXYLIC ACID, 1,4-DIHYDRO-7-((3S,4S)-3-METHOXY-4-(METHYLAMINO)-1-

生化学的・生理学的メカニズム

Voreloxin is a small molecule and a naphthyridine analogue with antineoplastic activity. Vosaroxin intercalates into DNA in a site-specific manner and blocks the re-ligation process carried out by topoisomerase II during DNA replication.

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

作用メカニズム

DNA inhibitor

名前と識別子

パブケム・シド

504765146

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504765146

カノニカル・スマイル

CNC1CN(CC1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O

IUPAC Name

7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

InChIKey

XZAFZXJXZHRNAQ-STQMWFEESA-N

INCHI

1S/C18H19N5O4S/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)/t12-,13-/m0/s1

異性体SMILES

CN[C@H]1CN(C[C@@H]1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O

PubChem CID

9952884

分子量

401.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridine carboxylic acids and derivatives
• Alternative Parents: Pyridinecarboxylic acids Dialkylarylamines Aminopyridines and derivatives Imidolactams Vinylogous amides Thiazoles Pyrrolidines Heteroaromatic compounds Amino acids Dialkylamines Dialkyl ethers Carboxylic acids Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine carboxylic acid - Pyridine carboxylic acid - Pyridine carboxylic acid or derivatives - Dialkylarylamine - Aminopyridine - Imidolactam - Pyridine - Heteroaromatic compound - Vinylogous amide - Thiazole - Azole - Pyrrolidine - Amino acid - Amino acid or derivatives - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Dialkyl ether - Secondary aliphatic amine - Ether - Hydrocarbon derivative - Amine - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as naphthyridine carboxylic acids and derivatives. These are compounds containing a naphthyridine moiety, where one of the ring atoms bears a carboxylic acid group.
• 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

関連ターゲット（人間）

HL-60 (67320 Activities)

Explore this target

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

Hs746T (53 Activities)

Explore this target

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

PANC-1 (6144 Activities)

Explore this target

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

SBC-3 (23 Activities)

Explore this target

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

SCaBER (64 Activities)

Explore this target

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: insoluble in H2O; insoluble in EtOH; insoluble in DMSO
• 分子量: 401.400 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 401.116 Da
• Monoisotopic Mass: 401.116 Da
• Topological Polar Surface Area: 136.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 662.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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

よくある質問

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. 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 175414-77-4, the molecular formula is C18H19N5O4S, and the molecular weight is 401.44 g/mol. InChIKey XZAFZXJXZHRNAQ-STQMWFEESA-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.