fidrisertib   Click here for help

GtoPdb Ligand ID: 11875

Synonyms: ALK2-IN-1 | BLU-782 | BLU782 | IPN-60130 | IPN60130
Compound class: Synthetic organic
Comment: The chemical structure for fidrisertib was obtained from the WHO proposed INN list 126 (Jan 2022). This matches to the company code BLU-782 via PubChem. The compound is the subject of Blueprint Medicines' patent WO2021030386A1 [2], in which it is described as an activin receptor-like kinase (ALK) inhibitor, with preferred selectivity for ALK2 (ACVR1) and mutant forms of ALK2.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 9
Hydrogen bond donors 0
Rotatable bonds 9
Topological polar surface area 84.67
Molecular weight 562.33
XLogP 3.88
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CCOC1(CCN(CC1)C(C)C)c1ccc(nc1)c1cn2c(c1)c(ccn2)N1CCN(CC1)C(=O)O[C@H]1COCC1
Isomeric SMILES C(C)OC1(CCN(CC1)C(C)C)c1ccc(nc1)c1cc2n(nccc2N2CCN(CC2)C(=O)O[C@H]2COCC2)c1
InChI InChI=1S/C31H42N6O4/c1-4-40-31(9-12-34(13-10-31)23(2)3)25-5-6-27(32-20-25)24-19-29-28(7-11-33-37(29)21-24)35-14-16-36(17-15-35)30(38)41-26-8-18-39-22-26/h5-7,11,19-21,23,26H,4,8-10,12-18,22H2,1-3H3/t26-/m1/s1
Selectivity at catalytic receptors
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
activin A receptor type 1 Hs Inhibitor Inhibition >8.0 pIC50 - 1
pIC50 >8.0 (IC50 <1x10-8 M) [1]