rineterkib   Click here for help

GtoPdb Ligand ID: 11200

Synonyms: ERK-IN-1 | example 184 [WO2015066188A1] | LTT-462 | LTT462
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for INN rineterkib (LTT462), 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.
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 4
Rotatable bonds 8
Topological polar surface area 113.16
Molecular weight 577.13
XLogP 4.12
No. Lipinski's rules broken 0
Click here for help
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
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
11397 rineterkib
Synonyms Click here for help
ERK-IN-1 | example 184 [WO2015066188A1] | LTT-462 | LTT462
Database Links Click here for help
CAS Registry No. 1715025-32-3 (source: WHO INN record)
ChEMBL Ligand CHEMBL3909517
GtoPdb PubChem SID 434122260
PubChem CID 118045847
Search Google for chemical match using the InChIKey YFCIFWOJYYFDQP-PTWZRHHISA-N
Search Google for chemicals with the same backbone YFCIFWOJYYFDQP
Search PubMed clinical trials rineterkib
Search PubMed titles rineterkib
Search PubMed titles/abstracts rineterkib
UniChem Compound Search for chemical match using the InChIKey YFCIFWOJYYFDQP-PTWZRHHISA-N
UniChem Connectivity Search for chemical match using the InChIKey YFCIFWOJYYFDQP-PTWZRHHISA-N