compound 89S [PMID: 19115845]

Ligand id: 8114

Name: compound 89S [PMID: 19115845]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 3
Topological polar surface area 96.69
Molecular weight 275.12
XLogP 0.8
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Database Links
ChEMBL Ligand CHEMBL524266
DrugBank Ligand DB07149
GtoPdb PubChem SID 249565794
PubChem CID 16757525
RCSB PDB Ligand 553
Search Google for chemical match using the InChIKey LCBAQTCTQXHTJG-ZETCQYMHSA-N
Search Google for chemicals with the same backbone LCBAQTCTQXHTJG
Search UniChem for chemical match using the InChIKey LCBAQTCTQXHTJG-ZETCQYMHSA-N
Search UniChem for chemicals with the same backbone LCBAQTCTQXHTJG
Comments
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].