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].
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2D Structure
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Physico-chemical Properties
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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
SMILES / InChI / InChIKey
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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
InChI Key LCBAQTCTQXHTJG-ZETCQYMHSA-N
References
1. Kim JM, Yamada M, Masai H. (2003)
Functions of mammalian Cdc7 kinase in initiation/monitoring of DNA replication and development.
Mutat. Res., 532 (1-2): 29-40. [PMID:14643427]
2. Menichincheri M, Bargiotti A, Berthelsen J, Bertrand JA, Bossi R, Ciavolella A, Cirla A, Cristiani C, Croci V, D'Alessio R et al.. (2009)
First Cdc7 kinase inhibitors: pyrrolopyridinones as potent and orally active antitumor agents. 2. Lead discovery.
J. Med. Chem., 52 (2): 293-307. [PMID:19115845]