rineterkib   Click here for help

GtoPdb Ligand ID: 11200

Synonyms: ERK-IN-1 | example 184 [WO2015066188A1]
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for INN rineterkib, is claimed as example 184 in Novartis' kinase inhibitor patent WO2015066188A1 [1]. This structure maps to PubChem CID: 118045847 which provides an indication that it is an ERK inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 113.16
Molecular weight 577.13
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CNC[C@H](c1cc(F)cc(c1)Br)NC(=O)c1ccc(cc1F)c1nc(cnc1N)[C@H]1CC[C@@H]([C@H](C1)F)O
Isomeric SMILES CNC[C@H](c1cc(F)cc(c1)Br)NC(=O)c1ccc(cc1F)c1nc(cnc1N)[C@H]1CC[C@@H]([C@H](C1)F)O
InChI InChI=1S/C26H27BrF3N5O2/c1-32-11-21(15-6-16(27)10-17(28)7-15)35-26(37)18-4-2-14(9-19(18)29)24-25(31)33-12-22(34-24)13-3-5-23(36)20(30)8-13/h2,4,6-7,9-10,12-13,20-21,23,32,36H,3,5,8,11H2,1H3,(H2,31,33)(H,35,37)/t13-,20-,21+,23-/m0/s1
InChI Key YFCIFWOJYYFDQP-PTWZRHHISA-N
References
1. Bagdanoff JT, Ding Y, Han W, Huang Z, Jiang Q, Jin JX, Kou X, Lee P, Lindvall M, Min Z et al.. (2015)
Aminoheteroaryl benzamides as kinase inhibitors.
Patent number: WO2015066188A1. Assignee: Novartis Ag. Priority date: 01/11/2013. Publication date: 07/05/2015.