pralsetinib   

GtoPdb Ligand ID: 10033

Synonyms: BLU-667 | BLU667
Compound class: Synthetic organic
Comment: Pralsetinib (BLU-667) is a second-generation selective RET kinase inhibitor that is being developed by Blueprint Medicines [2]. It is Compound 130 in patent US20170121312A1 and our structure was drawn from the image therein [1]. Selective RET inhibitors have oncology potential for the treatment of solid tumours with oncogenic RET alterations (e.g. constitutively activating RET point mutations and RET gene rearrangements). They are expected to offer more effective anti-tumour efficacy in RET-driven tumours than the currently available multi-kinase inhibitors (such as cabozantinib and vandetanib) that have limited anti-RET activity, and which have exhibited poor therapeutic responses in this defined patient group.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 135.01
Molecular weight 533.27
XLogP 3.29
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COC1(CCC(CC1)c1nc(C)cc(n1)Nc1n[nH]c(c1)C)C(=O)NC(c1ccc(nc1)n1ncc(c1)F)C
Isomeric SMILES CO[C@@]1(CC[C@@H](CC1)c1nc(C)cc(n1)Nc1n[nH]c(c1)C)C(=O)N[C@H](c1ccc(nc1)n1ncc(c1)F)C
InChI InChI=1S/C27H32FN9O2/c1-16-11-22(33-23-12-17(2)35-36-23)34-25(31-16)19-7-9-27(39-4,10-8-19)26(38)32-18(3)20-5-6-24(29-13-20)37-15-21(28)14-30-37/h5-6,11-15,18-19H,7-10H2,1-4H3,(H,32,38)(H2,31,33,34,35,36)/t18-,19-,27+/m0/s1
InChI Key GBLBJPZSROAGMF-RWYJCYHVSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)pyridin-3-yl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohexane-1-carboxamide
International Nonproprietary Names
INN number INN
11004 pralsetinib
Synonyms
BLU-667 | BLU667
Database Links
CAS Registry No. 2097132-94-8 (source: WHO INN record)
GtoPdb PubChem SID 375973221
PubChem CID 129073603
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