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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(7S)-2-(2-aminopyrimidin-4-yl)-7-(2-fluoroethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
Database Links Click here for help
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
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UniChem Compound Search for chemical match using the InChIKey LCBAQTCTQXHTJG-ZETCQYMHSA-N
UniChem Connectivity Search for chemical match using the InChIKey LCBAQTCTQXHTJG-ZETCQYMHSA-N