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AG-014699 phosphate - CAS 459868-92-9

Rucaparib phosphate(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.
IC50 value: 1.4 nM (Ki) [1]
Target: PARP1
in vitro: Rucaparib is a potent inhibitor of purified full-length human PARP-1 and shows higher inhibition of cellular PARP in LoVo and SW620 cells. Besides, Rucaparib binds detectably to eight other PARP domains, including PARP2, 3, 4, 10, 15, 16, TNKS1 and TNKS2 [1]. The radio-sensitization by Rucaparib is due to downstream inhibition of activation of NF-κB, and is independent of SSB repair inhibition. Rucaparib could target NF-κB activated by DNA damage and overcome toxicity observed with classical NF-κB inhibitors without compromising other vital inflammatory functions [2]. Rucaparib inhibits PARP-1 activity by 97.1% at a concentration of 1 μM in permeabilised D283Med cells [3].
in vivo: Rucaparib is not toxic but significantly enhances temozolomide-induced TGD in the DNA repair protein-competent D384Med xenografts. Pharmacokinetics studies also show that Rucaparib is detected in the brain tissue, which indicates that Rucaparib has potential in intra-cranial malignancy therapy [3]. Rucaparib significantly potentiates the cytotoxicity of topotecan and temozolomide in NB-1691, SH-SY-5Y, and SKNBE (2c) cells. Rucaparib enhances the antitumor activity of temozolomide and indicates complete and sustained tumor regression in NB1691 and SHSY5Y xenografts [4].

Catalog Number: I003606

CAS Number: 459868-92-9

PubChem Substance ID:355039661

Molecular Formula: C₁₉H₂₁FN₃O₅P

Molecular Weight:421.36

Purity: ≥95%

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* For research use only. Not for human or veterinary use.

Synonym

Synonyms8-fluoro-2-(4-((methylamino)methyl)phenyl)-4,5-dihydro-1H-azepino[5,4,3-cd]indol-6(3H)-one phosphate

Property

Molecular Formula: C₁₉H₂₁FN₃O₅P
Molecular Weight421.36
Target:PARP
SolubilityDMSO: ≥ 33 mg/mL
Purity≥95%
Storage3 years -20C powder
IC501.4 nM (Ki) [1]

Computed Descriptor

InChIInChI=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)
InChIKeyFCCGJTKEKXUBFZ-UHFFFAOYSA-N
SMILESCNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=CC(=CC(=C34)N2)F.OP(=O)(O)O