rogaratinib   Click here for help

GtoPdb Ligand ID: 9789

Synonyms: BAY-1163877 | BAY1163877 | Example 1 [WO2013087578]
Compound class: Synthetic organic
Comment: Rogaratinib (BAY-1163877) is a FGFR-selective kinase inhibitor that is being investigated for antineoplastic activity. The parent molecular structure is claimed as Example 1 in patent WO2013087578, and the dihydrochloride is claimed as Example 2 [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 6
Topological polar surface area 135.25
Molecular weight 466.18
XLogP 1.58
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COCc1c(CN2CCNC(=O)C2)n2c(c1c1cc3c(s1)c(OC)cc(c3)C)c(N)ncn2
Isomeric SMILES COCc1c(CN2CCNC(=O)C2)n2c(c1c1cc3c(s1)c(OC)cc(c3)C)c(N)ncn2
InChI InChI=1S/C23H26N6O3S/c1-13-6-14-8-18(33-22(14)17(7-13)32-3)20-15(11-31-2)16(9-28-5-4-25-19(30)10-28)29-21(20)23(24)26-12-27-29/h6-8,12H,4-5,9-11H2,1-3H3,(H,25,30)(H2,24,26,27)
InChI Key HNLRRJSKGXOYNO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[[4-amino-6-(methoxymethyl)-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]methyl]piperazin-2-one
International Nonproprietary Names Click here for help
INN number INN
10372 rogaratinib
Synonyms Click here for help
BAY-1163877 | BAY1163877 | Example 1 [WO2013087578]
Database Links Click here for help
BindingDB Ligand 194820
CAS Registry No. 1443530-05-9 (source: WHO INN record)
GtoPdb PubChem SID 354702262
PubChem CID 71611869
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