S63845
Axon 3723
CAS:
1799633-27-4
- Optical Purity: 99% e.e.
- Soluble in DMSO
- MF: C39H37ClF4N6O6S
- MW: 829.26
Description
S63845 is the first high affinity MCL-1 inhibitor with in vivo activity, binding to the BH3 groove of human MCL-1 with a KD value of 0.19 nM, highly selective against other BCL family proteins BCL-2 (Ki >10,000nM) and BCL-XL (Ki >10,000nM) (ref 1). S63845 showed the clear-on-target activity killing Mcl-1-dependent cancer cells, including multiple myeloma, leukemia and lymphoma cells. Demonstrated potent in vivo antitumor activity, with an acceptable safety margin, as a single agent in several cancer types.
More Information
| Parent CAS No. | 1799633-27-4 |
|---|---|
| Chemical Name | (R)-2-((S)-5-(3-chloro-2-methyl-4-(2-(4-methylpiperazin-1-yl)ethoxy)phenyl)-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yloxy)-3-(2-((1-(2,2,2-trifluoroethyl)-1H-pyrazol-5-yl)methoxy)phenyl)propanoic acid |
| extra_info | Sold in collaboration with Chemietek |
| SMILES | N1C(O[C@H](CC2C=CC=CC=2OCC2N(CC(F)(F)F)N=CC=2)C(O)=O)=C2C(C3C=CC(OCCN4CCN(C)CC4)=C(Cl)C=3C)=C(C3=CC=C(F)O3)SC2=NC=1 |&1:3,28,r,wU:3.3,29.30,(-2.83,-2.89,;-2.12,-2.48,;-2.12,-1.66,;-2.83,-1.25,;-2.83,-0.43,;-3.54,-0.01,;-4.26,-0.43,;-4.97,-0.01,;-4.97,0.81,;-4.26,1.22,;-3.54,0.81,;-2.83,1.22,;-2.12,0.81,;-1.41,1.22,;-1.32,2.04,;-1.93,2.59,;-1.76,3.40,;-0.96,3.23,;-1.59,4.20,;-2.57,3.57,;-0.52,2.21,;-0.10,1.50,;-0.65,0.89,;-3.54,-1.66,;-4.26,-1.25,;-3.54,-2.48,;-1.41,-2.89,;-0.62,-2.64,;-0.37,-1.86,;-0.92,-1.24,;-0.66,-0.46,;0.14,-0.29,;0.40,0.50,;1.20,0.67,;1.75,0.06,;2.56,0.23,;2.81,1.01,;3.62,1.18,;4.17,0.57,;4.97,0.74,;3.91,-0.22,;3.11,-0.39,;0.69,-0.90,;1.50,-0.73,;0.44,-1.68,;0.99,-2.30,;-0.14,-3.31,;0.69,-3.31,;1.17,-2.64,;1.96,-2.89,;1.96,-3.72,;2.62,-4.20,;1.17,-3.97,;-0.62,-3.97,;-1.41,-3.72,;-2.12,-4.13,;-2.83,-3.72,)| |
| MFCD | N.A. |
| InChi | InChI=1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1 |
| InChiKey | ZFBHXVOCZBPADE-SSEXGKCCSA-N |
| CID | 122197581 |
| Short Description | BH3-Groove binding Mcl-1 inhibitor |
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