Rucaparib camsylate - ≥98%(HPLC) , PARP 1, 2 and 3 inhibitor, CAS No.1859053-21-6, PARP 1, 2 and 3 inhibitor

CAS: 1859053-21-6 Cat. No.: R288628 Molecular Weight: 555.66 EC Number: 859-867-6 PubChem CID: 121490161

GRADE & PURITY ≥98%(HPLC)

Synonyms

41AX9SJ8KO | 6,7-Dimethoxy-quinolin-4-ol;6,7-Dimethoxy-1H-quinolin-4-one | AG14699 camsylate | (4-(8-fluoro-6-oxo-3,4,5,6-tetrahydro-1H-azepino(5,4,3-cd)indol-2-yl)phenyl)-N-methylmethanaminium ((1S,4R)-7,7-dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanes

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

41AX9SJ8KO | 6, 7-Dimethoxy-quinolin-4-ol;6, 7-Dimethoxy-1H-quinolin-4-one | AG14699 camsylate | (4-(8-fluoro-6-oxo-3, 4, 5, 6-tetrahydro-1H-azepino(5, 4, 3-cd)indol-2-yl)phenyl)-N-methylmethanaminium ((1S, 4R)-7, 7-dimethyl-2-oxobicyclo(2.2.1)heptan-1-yl)methanes

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

PARP inhibitor. Chemosensitization of colorectal cancer cells Totemozolomide and Topotecan. Rucaparib is an inhibitor of the DNA repair enzyme poly-ADP ribose polymerase-1 (PARP-1). It has been found to have anticancer activity in a number of cancers and

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.

Action Type

INHIBITOR

Mechanism of action

PARP 1, 2 and 3 inhibitor

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504772955
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772955
• Canonical Smiles: CC1(C2CCC1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
• IUPAC Name: [(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid;6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• InChIKey: INBJJAFXHQQSRW-STOWLHSFSA-N
• INCHI: 1S/C19H18FN3O.C10H16O4S/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);7H,3-6H2,1-2H3,(H,12,13,14)/t;7-,10-/m.1/s1
• Isomeric SMILES: CC1([C@@H]2CC[C@]1(C(=O)C2)CS(=O)(=O)O)C.CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2
• PubChem CID: 121490161
• Molecular Weight: 555.66

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-phenylindoles
• Alternative Parents: Phenylpyrroles Benzazepines Bicyclic monoterpenoids Aromatic monoterpenoids 3-alkylindoles Phenylmethylamines Benzylamines Azepines Aralkylamines Aryl fluorides Sulfonyls Organosulfonic acids Heteroaromatic compounds Alkanesulfonic acids Secondary carboxylic acid amides Lactams Ketones Amino acids and derivatives Dialkylamines Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: 2-phenylindole - 2-phenylpyrrole - Benzazepine - Norbornane monoterpenoid - 3-alkylindole - Monoterpenoid - Bornane monoterpenoid - Aromatic monoterpenoid - Phenylmethylamine - Benzylamine - Aralkylamine - Azepine - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Heteroaromatic compound - Alkanesulfonic acid - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Pyrrole - Secondary carboxylic acid amide - Lactam - Ketone - Carboxamide group - Amino acid or derivatives - Azacycle - Secondary amine - Secondary aliphatic amine - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-phenylindoles. These are indoles substituted at the 2-position with a phenyl 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 55.57, Max Conc. mM: 100
• Molecular Weight: 555.700 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 555.22 Da
• Monoisotopic Mass: 555.22 Da
• Topological Polar Surface Area: 137.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 869.000
• 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: 2

XLogP3