Synonym
QR-6401; QR6401; QR 6401
IUPAC/Chemical Name
(11S,13R,71R,73S,Z)-21H-6,10-dioxa-3,8-diaza-4(2,6)-pyridina-2(5,3)-pyrazola-1(1,3)-cyclopentana-7(1,3)-cyclobutanacyclodecaphan-9-one
InChi Key
LAQCQSKKZIRXFW-MHEUCROKSA-N
InChi Code
InChI=1S/C19H23N5O3/c25-19-21-13-7-15(8-13)26-10-12-2-1-3-17(20-12)22-18-9-16(23-24-18)11-4-5-14(6-11)27-19/h1-3,9,11,13-15H,4-8,10H2,(H,21,25)(H2,20,22,23,24)/t11-,13-,14+,15-/m0/s1
SMILES Code
O=C(O[C@H]1C[C@@H](C2=CC(N3)=NN2)CC1)N[C@H](C4)C[C@@H]4OCC5=CC=CC3=N5
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
Preparing Stock Solutions
The following data is based on the
product
molecular weight
369.43
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.
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 |
Accelerated Discovery of Macrocyclic CDK2 Inhibitor QR-6401 by Generative Models and Structure-Based Drug Design
Yang Yu, Junhong Huang, Hu He, Jing Han, Geyan Ye, Tingyang Xu, Xianqiang Sun, Xiumei Chen, Xiaoming Ren, Chunlai Li, Huijuan Li, Wei Huang, Yangyang Liu, Xinjuan Wang, Yongzhi Gao, Nianhe Cheng, Na Guo, Xibo Chen, Jianxia Feng, Yuxia Hua, Chong Liu, Guoyun Zhu, Zhi Xie, Lili Yao, Wenge Zhong, Xinde Chen, Wei Liu, and Hailong Li
ACS Medicinal Chemistry Letters Article ASAP
DOI: 10.1021/acsmedchemlett.2c00515