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].
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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)
InChI Key GCIKSSRWRFVXBI-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-({4-[(3-methyl-1H-pyrazol-5-yl)amino]-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl}sulfanyl)phenyl]cyclopropanecarboxamide
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
RCSB PDB Ligand VX6
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SynPHARM 81212 (in complex with aurora kinase A)
81214 (in complex with aurora kinase A)
81213 (in complex with aurora kinase B)
Wikipedia VX-680

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VX 680
Cat. No. 5907