tuvusertib   Click here for help

GtoPdb Ligand ID: 12082

Synonyms: compound I-C-79 [WO2014089379A1]
Compound class: Synthetic organic
Comment: We obtained the chemical structure for tuvusertib from the WHO's proposed INN list 127 (21 July 2022). In this document it was described as a serine/ threonine kinase inhibitor and antineoplastic. The structure maps to PubChem CID 90199447, and it is one of the structures that are claimed as ATM and Rad3 related (ATR) kinase inhibitors in patent WO2014089379A1 (Vertex Pharmaceuticals) [1]. We already had Vertex's lead candidate ATR inhibitors gartisertib (VX-803) and berzosertib (VE-822) in our dataset.
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 4
Topological polar surface area 116.02
Molecular weight 370.11
XLogP 0.63
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES Fc1cnc2n(c1)nc(c2C(=O)Nc1cncc(c1c1cncn1C)F)N
Isomeric SMILES Nc1nn2c(ncc(c2)F)c1C(=O)Nc1cncc(c1c1cncn1C)F
InChI InChI=1S/C16H12F2N8O/c1-25-7-21-5-11(25)12-9(18)3-20-4-10(12)23-16(27)13-14(19)24-26-6-8(17)2-22-15(13)26/h2-7H,1H3,(H2,19,24)(H,23,27)
Classification Click here for help
Compound class Synthetic organic
International Nonproprietary Names Click here for help
INN number INN
12189 tuvusertib
Synonyms Click here for help
compound I-C-79 [WO2014089379A1]
Database Links Click here for help
BindingDB Ligand 412025
CAS Registry No. 1613200-51-3 (source: WHO INN record)
GtoPdb PubChem SID 472319204
PubChem CID 90199447
Search Google for chemical match using the InChIKey RBQPCTBFIPVIJN-UHFFFAOYSA-N
Search Google for chemicals with the same backbone RBQPCTBFIPVIJN
Search PubMed clinical trials tuvusertib
Search PubMed titles tuvusertib
Search PubMed titles/abstracts tuvusertib
UniChem Compound Search for chemical match using the InChIKey RBQPCTBFIPVIJN-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey RBQPCTBFIPVIJN-UHFFFAOYSA-N