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].
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 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
Click here for help
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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
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
Search Google for chemical match using the InChIKey HNLRRJSKGXOYNO-UHFFFAOYSA-N
Search Google for chemicals with the same backbone HNLRRJSKGXOYNO
Search PubMed clinical trials rogaratinib
Search PubMed titles rogaratinib
Search PubMed titles/abstracts rogaratinib
UniChem Compound Search for chemical match using the InChIKey HNLRRJSKGXOYNO-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey HNLRRJSKGXOYNO-UHFFFAOYSA-N