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Rucaparib (AG-014699,PF-01367338) - ≥99%, high purity , CAS No.459868-92-9
Basic Description
Synonyms
DTXSID70866034 | HMS3426E05 | Rucaparib (AG-014699) phosphate | AMY40248 | MFCD00974411 | 459868-92-9 (phosphate) | PF01367338 phosphate | PF-01367338 phosphate | AG-014699 - Rucaparib | Q27279598 | Rucaparib phosphate (USAN) | UNII-H3M9955244 | PF0136733
Specifications & Purity
≥99%
Storage Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Product Description
Rucaparib (AG-014699, PF-01367338) is an inhibitor of PARP with Ki of 1.4 nM for PARP1, also showing binding affinity to eight other PARP domains. Phase 3.
Taxonomic Classification
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 3-alkylindoles Phenylmethylamines Benzylamines Aralkylamines Azepines Aryl fluorides Organic phosphoric acids and derivatives Heteroaromatic compounds Lactams Amino acids and derivatives Secondary carboxylic acid amides Dialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organofluorides Organooxygen compounds
Molecular Framework
Aromatic heteropolycyclic compounds
Substituents
2-phenylindole - Benzazepine - 2-phenylpyrrole - 3-alkylindole - Benzylamine - Phenylmethylamine - Aralkylamine - Azepine - Aryl fluoride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Organic phosphoric acid derivative - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Secondary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Lactam - Secondary amine - Carboxylic acid derivative - Secondary aliphatic amine - Azacycle - Organofluoride - Amine - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
INCHI
InChI=1S/C19H18FN3O.H3O4P/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;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
InChIKey
FCCGJTKEKXUBFZ-UHFFFAOYSA-N
Smiles
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2.OP(=O)(O)O
Isomeric SMILES
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2.OP(=O)(O)O
PubChem CID
9931953
Molecular Weight
421.36
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
DMSO 84 mg/mL Water Ethanol
Molecular Weight
421.400 g/mol
XLogP3
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
7
Rotatable Bond Count
3
Exact Mass
421.12 Da
Monoisotopic Mass
421.12 Da
Topological Polar Surface Area
135.000 Ų
Heavy Atom Count
29
Formal Charge
0
Complexity
515.000
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
2
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K1520213