MedKoo Cat#: 125713 | Name: (S)-XY-05

Description:

WARNING: This product is for research use only, not for human or veterinary use.

(S)-XY-05 is a PARP7 Inhibitor with (IC50: 4.5 nM). (S)-XY-05 showed enhanced selectivity toward PARP7 and improved pharmacokinetic properties (oral bioavailability: 94.60%) compared with RBN-2397 (oral bioavailability: 25.67%). In the CT26 syngeneic mouse model, monotherapy with (S)-XY-05 displayed a strong antitumor effect (TGI: 83%) by activating T-cell-mediated immunity within the tumor microenvironment.

Chemical Structure

(S)-XY-05
(S)-XY-05
CAS#N/A

Theoretical Analysis

MedKoo Cat#: 125713

Name: (S)-XY-05

CAS#: N/A

Chemical Formula: C20H20F3N7O2

Exact Mass: 447.1600

Molecular Weight: 447.42

Elemental Analysis: C, 53.69; H, 4.51; F, 12.74; N, 21.91; O, 7.15

Price and Availability

This product is currently not in stock but may be available through custom synthesis. To ensure cost efficiency, the minimum order quantity is 1 gram. The estimated lead time is 2 to 4 months, with pricing dependent on the complexity of the synthesis (typically high for intricate chemistries). Quotes for quantities below 1 gram will not be provided. To request a quote, please click the button below. Note: If this product becomes available in stock in the future, pricing will be listed accordingly.
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Related CAS #
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Synonym
(S)-XY-05; (S)XY-05; (S)-XY05; (S)XY05
IUPAC/Chemical Name
(S)-2-(1-oxo-1-(4-(5-(trifluoromethyl)pyrimidin-2-yl)piperazin-1-yl)propan-2-yl)-2H-indazole-7-carboxamide
InChi Key
ZXYKQNYSXHNQMV-LBPRGKRZSA-N
InChi Code
InChI=1S/C20H20F3N7O2/c1-12(30-11-13-3-2-4-15(17(24)31)16(13)27-30)18(32)28-5-7-29(8-6-28)19-25-9-14(10-26-19)20(21,22)23/h2-4,9-12H,5-8H2,1H3,(H2,24,31)/t12-/m0/s1
SMILES Code
O=C(N)C1=CC=CC2=CN([C@H](C(N3CCN(C4=NC=C(C(F)(F)F)C=N4)CC3)=O)C)N=C21
Appearance
To be determined
Purity
>98% (or refer to the Certificate of Analysis)
Shipping Condition
Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition
Dry, dark and at 0 -4 C for short term (days to weeks) or -20 C for long term(months to years).
Solubility
To be determined
Shelf Life
>2 years if stored properly
Drug Formulation
To be determined
Stock Solution Storage
0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code
2934.99.9001
More Info

Preparing Stock Solutions

The following data is based on the product molecular weight 447.42 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.

Recalculate based on batch purity %
Concentration / Solvent Volume / Mass 1 mg 5 mg 10 mg
1 mM 1.15 mL 5.76 mL 11.51 mL
5 mM 0.23 mL 1.15 mL 2.3 mL
10 mM 0.12 mL 0.58 mL 1.15 mL
50 mM 0.02 mL 0.12 mL 0.23 mL
Discovery of Highly Selective PARP7 Inhibitors with a Novel Scaffold for Cancer Immunotherapy Hongfeng Gu, Wenxin Yan, Jieping Yang, Beibei Liu, Xiaolin Zhao, Hongxia Wang, Wenbo Xu, Chenghao Wang, Yang Chen, Qiuyi Dong, Qihua Zhu*, Yungen Xu*, and Yi Zou* Journal of Medicinal Chemistry, Articles ASAP (Article) Publication Date (Web):December 7, 2023