lirafugratinib   Click here for help

GtoPdb Ligand ID: 12370

Synonyms: example 343 [WO2020231990A1] | RLY-4008 | RLY4008
PDB Ligand
Compound class: Synthetic organic
Comment: Lirafugratinib (RLY-4008) is a tyrosine kinase inhibitor with antineoplastic activity. It is one of the chemical compounds that are claimed in patent WO2020231990A1 as FGFR inhibitors [2]. Shubbiah et al. disclosed RLY-4008 as the first selective FGFR2 inhibitor [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 120.84
Molecular weight 509.2
XLogP 4.75
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Cc1ccnc(n1)Oc1ccc(cc1F)c1c(c2ccc(cc2)NC(=O)C(=C)C)n(c2c1c(N)ncn2)C
Isomeric SMILES Cc1nc(ncc1)Oc1c(cc(cc1)c1c(n(c2ncnc(c12)N)C)c1ccc(cc1)NC(=O)C(=C)C)F
InChI InChI=1S/C28H24FN7O2/c1-15(2)27(37)35-19-8-5-17(6-9-19)24-22(23-25(30)32-14-33-26(23)36(24)4)18-7-10-21(20(29)13-18)38-28-31-12-11-16(3)34-28/h5-14H,1H2,2-4H3,(H,35,37)(H2,30,32,33)
InChI Key XOQVZSSDIQQUGO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[4-amino-5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
International Nonproprietary Names Click here for help
INN number INN
12482 lirafugratinib
Synonyms Click here for help
example 343 [WO2020231990A1] | RLY-4008 | RLY4008
Database Links Click here for help
CAS Registry No. 2549174-42-5 (source: WHO INN record)
GtoPdb PubChem SID 479821161
PubChem CID 155309155
RCSB PDB Ligand WCJ
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UniChem Compound Search for chemical match using the InChIKey XOQVZSSDIQQUGO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey XOQVZSSDIQQUGO-UHFFFAOYSA-N