A12B4C3 - ≥98%(HPLC) , CAS No.1005129-80-5

CAS: 1005129-80-5 Cat. No.: A287308 Peso molecular: 534.65 Número EC: 663-310-0

GRADE & PURITY ≥98%(HPLC)

Synonyms

A 12B4C3;A-12B4C3 | DTXSID90425001 | A12 B4 C3 | 4a,7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3,4-b]pyridine-5,7(2H,6H)-dione | A12B4C3 | A-12-B-4-C-3 | A12-B4-C3 | BCB02_000099 | A 12 B 4 C 3 | HY-100683 | A12B4C3, >=98

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

A 12B4C3;A-12B4C3 | DTXSID90425001 | A12 B4 C3 | 4a, 7a-Dihydro-2-(1-hydroxyundecyl)-1-[(4-nitrophenyl)amino]-6-phenyl-1H-pyrrolo[3, 4-b]pyridine-5, 7(2H, 6H)-dione | A12B4C3 | A-12-B-4-C-3 | A12-B4-C3 | BCB02_000099 | A 12 B 4 C 3 | HY-100683 | A12B4C3, >=98

Especificaciones y pureza

≥98%(HPLC)

Mecanismos bioquímicos y fisiológicos

Potent and selective polynucleotide kinase/phosphatase (PNKP) inhibitor (IC50= 60 nM). Displays no effect on calcineurin, protein PP-1 or APTX. Interrupts DNA repair and enhances radiosensitivity of human A549 lung carcinoma and MDA-MB-231 cells.

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.

Tipo de acción

INHIBITOR

Pureza

≥98%(HPLC)

Nombres e identificadores

• Sonrisas canónicas: CCCCCCCCCCC(C1C=CC2C(N1NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC=C4)O
• IUPAC Name: 2-(1-hydroxyundecyl)-1-(4-nitroanilino)-6-phenyl-4a,7a-dihydro-2H-pyrrolo[3,4-b]pyridine-5,7-dione
• InChIKey: KVHGJAKTBPFFNV-UHFFFAOYSA-N
• INCHI: 1S/C30H38N4O5/c1-2-3-4-5-6-7-8-12-15-27(35)26-21-20-25-28(30(37)32(29(25)36)23-13-10-9-11-14-23)33(26)31-22-16-18-24(19-17-22)34(38)39/h9-11,13-14,16-21,25-28,31,35H,2-8,12,15H2,1H3
• Isómeros SMILES: CCCCCCCCCCC(C1C=CC2C(N1NC3=CC=C(C=C3)[N+](=O)[O-])C(=O)N(C2=O)C4=CC=CC=C4)O
• Peso molecular: 534.65
• Reaxy-Rn: 20920240
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20920240&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyrrolidines
      • Subclass Phenylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyrrolidines
• Subclass: Phenylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrrolidines
• Alternative Parents: Alpha amino acids and derivatives Pyrrolopyridines Nitrobenzenes Phenylhydrazines Nitroaromatic compounds Pyrrolidine-2-ones Pyridines and derivatives N-substituted carboxylic acid imides Pyrroles Dicarboximides Secondary alcohols Lactams Propargyl-type 1,3-dipolar organic compounds Alkylhydrazines Organic oxoazanium compounds Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organic salts Organic zwitterions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrolidine - Alpha-amino acid or derivatives - Nitrobenzene - Pyrrolopyridine - Nitroaromatic compound - Phenylhydrazine - Monocyclic benzene moiety - Carboxylic acid imide, n-substituted - Pyridine - Pyrrolidone - Benzenoid - 2-pyrrolidone - Carboxylic acid imide - Dicarboximide - Pyrrole - Lactam - C-nitro compound - Organic nitro compound - Secondary alcohol - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Alkylhydrazine - Organic oxoazanium - Azacycle - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Hydrazine derivative - Organic oxide - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic salt - Organic zwitterion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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)

PNKP Tchem Bifunctional polynucleotide phosphatase/kinase (4 Activities)

Discover Target: PNKP

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

PPP1CC Tchem Serine/threonine protein phosphatase PP1-gamma catalytic subunit (63 Activities)

Discover Target: PPP1CC

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

A549 (127892 Activities)

Explore this target

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

MDA-MB-231 (73002 Activities)

Explore this target

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

M059J (150 Activities)

Explore this target

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

APTX Tbio Aprataxin (1 Activities)

Discover Target: APTX

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 53.47, Max Conc. mM: 100
• Peso molecular: 534.600 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 13
• Exact Mass: 534.284 Da
• Monoisotopic Mass: 534.284 Da
• Topological Polar Surface Area: 119.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 847.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 4
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1