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Rucaparib phosphate

CAT: 0957-S1098-02Size: 10 mm/ 1 mLDry Ice: YesHazardous: No
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CAT#:0957-S1098-02Size:10 mm/ 1 mL
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Description
Rucaparib phosphate is an inhibitor of PARP with Ki of 1.4 nM for PARP1 in a cell-free assay, also showing binding affinity to eight other PARP domains. Phase 3.
CAS Number
459868-92-9
Synonyms
AG-014699 phosphate, PF-01367338 phosphate
Target
PARP
Activity
DNA Damage/DNA Repair
Molecular Formula
C19H18FN3O.H3PO4
Storage Conditions
2 years -80 in solvent

Chemical Information

Rucaparib Phosphate

Rucaparib Phosphate is the phosphate salt form of rucaparib, an orally bioavailable tricyclic indole and inhibitor of poly(ADP-ribose) polymerases (PARPs) 1 (PARP1), 2 (PARP2) and 3 (PARP3), with potential chemo/radiosensitizing and antineoplastic activities. Upon administration, rucaparib selectively binds to PARP1, 2 and 3 and inhibits PARP-mediated DNA repair. This enhances the accumulation of DNA strand breaks, promotes genomic instability and induces cell cycle arrest and apoptosis. This may enhance the cytotoxicity of DNA-damaging agents and reverse tumor cell resistance to chemotherapy and radiation therapy. PARPs are enzymes activated by single-strand DNA breaks that catalyze the post-translational ADP-ribosylation of nuclear proteins, which induces signaling and the recruitment of other proteins to repair damaged DNA. The PARP-mediated repair pathway plays a key role in DNA repair and is dysregulated in a variety of cancer cell types.

CAS Number459868-92-9
PubChem CID9931953
IUPAC Name6-fluoro-2-[4-(methylaminomethyl)phenyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one;phosphoric acid
Molecular FormulaC19H21FN3O5P
Molecular Weight421.4
Topological Polar Surface Area135
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count29
Formal Charge0
Complexity515
SMILES
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2.OP(=O)(O)O
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
Chemical Structure
2D Structure
2D structure of Rucaparib Phosphate
CAS: 459868-92-9
CID: 9931953
Formula: C19H21FN3O5P
MW: 421.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight421.4
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass421.12028594
Monoisotopic Mass421.12028594
Topological Polar Surface Area135 Ų
Heavy Atom Count29
Formal Charge0
Complexity515
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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