compound 89S [PMID: 19115845]   Click here for help

GtoPdb Ligand ID: 8114

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 89S is a lead compound identified as a cell division cycle 7 (CDC7) inhibitor [2]. The article reporting its discovery provides details of a large series of small molecules, several more of which potently inhibit CDC7 [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 3
Rotatable bonds 3
Topological polar surface area 96.69
Molecular weight 275.12
XLogP 0.83
No. Lipinski's rules broken 0
Click here for help
Canonical SMILES FCCC1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N
Isomeric SMILES FCC[C@H]1CNC(=O)c2c1[nH]c(c2)c1ccnc(n1)N
InChI InChI=1S/C13H14FN5O/c14-3-1-7-6-17-12(20)8-5-10(18-11(7)8)9-2-4-16-13(15)19-9/h2,4-5,7,18H,1,3,6H2,(H,17,20)(H2,15,16,19)/t7-/m0/s1
No information available.
Mechanism Of Action and Pharmacodynamic Effects Click here for help
CDC7 is a protein kinase involved in control of the S-phase of the cell cycle, at the level of chromosmal DNA replication [1]. Inhibitors were developed as potential antineoplastics based on their ability to cause cell-cycle arrest and p53-independent tumour cell death.