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A-1331852
- Soluble in DMSO
- MF: C38H38N6O3S
- MW: 658.81
Description
A-1331852 is a high affinity BH3 mimetic Ligand of BCL protein BCL-XL, binding to the target potently and selectively with a Ki value of 600-fold selectivity), BCL-W (Ki = 4 nM, >400-fold selectivity), and MCL-1 (Ki = 142 nM, >14000-fold selectivity)..A-1331852, together with A-1155463 (Axon 3957), represent the first-in-class small molecule BCL-XL selective inhibitors achieving clear-on-target in vivo activity with high potency and selectivity.
More Information
| Parent CAS No. | 1430844-80-6 |
|---|---|
| Chemical Name | 3-[1-(1-Adamantylmethyl)-5-methylpyrazol-4-yl]-6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxylic acid |
| SMILES | C1C=C2CCN(C3N=C(C(=O)O)C(C4C=NN(CC56CC7CC(CC(C7)C5)C6)C=4C)=CC=3)CC2=C(C(=O)NC2SC3C=CC=CC=3N=2)C=1 |
| MFCD | N.A. |
| InChi | InChI=1S/C38H38N6O3S/c1-22-29(19-39-44(22)21-38-16-23-13-24(17-38)15-25(14-23)18-38)27-9-10-33(41-34(27)36(46)47)43-12-11-26-5-4-6-28(30(26)20-43)35(45)42-37-40-31-7-2-3-8-32(31)48-37/h2-10,19,23-25H,11-18,20-21H2,1H3,(H,46,47)(H,40,42,45) |
| InChiKey | QCQQONWEDCOTBV-UHFFFAOYSA-N |
| CID | 71565985 |
| Short Description | BCL-XL selective inhibitor |
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