tozasertib   Click here for help

GtoPdb Ligand ID: 5718

Synonyms: MK 0457 | VX 680 | VX-680
PDB Ligand
Compound class: Synthetic organic
Comment: Tozasertib is a potent inhibitor of all three members of the Aurora kinase family [4].
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 8
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 127.37
Molecular weight 464.21
XLogP 3.56
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)Nc1[nH]nc(c1)C
Isomeric SMILES CN1CCN(CC1)c1nc(Sc2ccc(cc2)NC(=O)C2CC2)nc(c1)Nc1[nH]nc(c1)C
InChI InChI=1S/C23H28N8OS/c1-15-13-20(29-28-15)25-19-14-21(31-11-9-30(2)10-12-31)27-23(26-19)33-18-7-5-17(6-8-18)24-22(32)16-3-4-16/h5-8,13-14,16H,3-4,9-12H2,1-2H3,(H,24,32)(H2,25,26,27,28,29)
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
9007 tozasertib
Synonyms Click here for help
MK 0457 | VX 680 | VX-680
Database Links Click here for help
CAS Registry No. 639089-54-6
ChEMBL Ligand CHEMBL572878
GtoPdb PubChem SID 178102344
PubChem CID 5494449
Search Google for chemical match using the InChIKey GCIKSSRWRFVXBI-UHFFFAOYSA-N
Search Google for chemicals with the same backbone GCIKSSRWRFVXBI
Search PubMed clinical trials tozasertib
Search PubMed titles tozasertib
Search PubMed titles/abstracts tozasertib
SynPHARM 81212 (in complex with aurora kinase A)
81214 (in complex with aurora kinase A)
81213 (in complex with aurora kinase B)
UniChem Compound Search for chemical match using the InChIKey GCIKSSRWRFVXBI-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey GCIKSSRWRFVXBI-UHFFFAOYSA-N
Wikipedia VX-680

Product suppliers

View disclaimer

VX 680 (links to external site)
Cat. No. 5907