tinodasertib   Click here for help

GtoPdb Ligand ID: 12385

Synonyms: AUM-001 | AUM001 | compound 48 [PMID: 29683667] | ETC-1907206 | ETC-206 | ETC206
Compound class: Synthetic organic
Comment: Tinodasertib (ETC-206) is an inhibitor of MAPK interacting serine/threonine kinases 1 and 2 [3]. It is an oncology clinical lead [1-2].
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 5
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 70.63
Molecular weight 408.16
XLogP 4.45
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES N#Cc1ccc(cc1)c1cnc2n1cc(cc2)c1ccc(cc1)C(=O)N1CCOCC1
Isomeric SMILES C1COCCN1C(=O)c1ccc(cc1)c1cn2c(ncc2c2ccc(cc2)C#N)cc1
InChI InChI=1S/C25H20N4O2/c26-15-18-1-3-20(4-2-18)23-16-27-24-10-9-22(17-29(23)24)19-5-7-21(8-6-19)25(30)28-11-13-31-14-12-28/h1-10,16-17H,11-14H2
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
12590 tinodasertib
Synonyms Click here for help
AUM-001 | AUM001 | compound 48 [PMID: 29683667] | ETC-1907206 | ETC-206 | ETC206
Database Links Click here for help
BindingDB Ligand 375544
CAS Registry No. 1464151-33-4 (source: WHO INN record)
ChEMBL Ligand CHEMBL4211649
GtoPdb PubChem SID 479821176
PubChem CID 71766360
Search Google for chemical match using the InChIKey FWRFPHJSGLYXTD-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FWRFPHJSGLYXTD
Search PubMed clinical trials tinodasertib
Search PubMed titles tinodasertib
Search PubMed titles/abstracts tinodasertib
UniChem Compound Search for chemical match using the InChIKey FWRFPHJSGLYXTD-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FWRFPHJSGLYXTD-UHFFFAOYSA-N