Fluzoparib (SHR-3162) - ≥98% , CAS No.1358715-18-0

CAS: 1358715-18-0 Cat. No.: F414470 Molecular Weight: 472.4

GRADE & PURITY ≥98%

Synonyms

UNII-TWF0ML1CK8 | FLUZOPARIB [WHO-DD] | 4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one | SHR3162; Fuzuopali; Fuzuloparibum | TWF0ML1CK8 | Fuzuopali | HY-114778 | SCHEMBL10025

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

UNII-TWF0ML1CK8 | FLUZOPARIB [WHO-DD] | 4-[[4-fluoro-3-[2-(trifluoromethyl)-6, 8-dihydro-5H-[1, 2, 4]triazolo[1, 5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one | SHR3162; Fuzuopali; Fuzuloparibum | TWF0ML1CK8 | Fuzuopali | HY-114778 | SCHEMBL10025

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

Fluzoparib (SHR3162, HS10160) is a potent Poly (ADP-ribose) polymerase (PARP) inhibitor that shows anti-tumor activity.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Product Properties

• ALogP: 2.757
• hba_count: 5
• HBD Count: 1
• Rotatable Bond: 4

Names and Identifiers

• Pubchem Sid: 504771429
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771429
• Canonical Smiles: C1CN2C(=NC(=N2)C(F)(F)F)CN1C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
• IUPAC Name: 4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
• InChIKey: XJGXCBHXFWBOTN-UHFFFAOYSA-N
• INCHI: 1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
• Isomeric SMILES: C1CN2C(=NC(=N2)C(F)(F)F)CN1C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
• Molecular Weight: 472.4
• Reaxy-Rn: 23546643
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23546643&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Phthalazines
          • Level6 Phthalazinones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Phthalazines
• Direct Parent: Phthalazinones
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Pyridazinones Fluorobenzenes Aryl fluorides Vinylogous halides Triazoles Tertiary carboxylic acid amides Heteroaromatic compounds Tertiary amines Amino acids and derivatives Lactams Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Alkyl fluorides Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalazinone - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Benzoyl - Fluorobenzene - Halobenzene - Pyridazinone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyridazine - Benzenoid - 1,2,4-triazole - Tertiary carboxylic acid amide - Vinylogous halide - Heteroaromatic compound - Azole - Amino acid or derivatives - Tertiary amine - Lactam - Carboxamide group - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phthalazinones. These are compounds containing a phthalazine bearing a ketone 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

Associated Targets(Human)

PARP1 Tclin Poly [ADP-ribose] polymerase 1 (1 Activities)

Discover Target: PARP1

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

PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)

Discover Target: PARP1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 94 mg/mL (198.98 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 94
• DMSO(mM) Max Solubility: 198.983911939035
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 472.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 3
• Exact Mass: 472.127 Da
• Monoisotopic Mass: 472.127 Da
• Topological Polar Surface Area: 92.500 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 839.000
• 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