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.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(3R)-oxolan-3-yl] 4-[6-[5-(4-ethoxy-1-propan-2-ylpiperidin-4-yl)pyridin-2-yl]pyrrolo[1,2-b]pyridazin-4-yl]piperazine-1-carboxylate
International Nonproprietary Names Click here for help
INN number INN
12121 fidrisertib
Synonyms Click here for help
ALK2-IN-1 | BLU-782 | BLU782 | IPN-60130 | IPN60130
Database Links Click here for help
CAS Registry No. 2141955-96-4 (source: WHO INN record)
GtoPdb PubChem SID 461663431
PubChem CID 132026427
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