compound 18 [PMID: 20873740]   Click here for help

GtoPdb Ligand ID: 8191

Compound class: Synthetic organic
Comment: Compound 18 was identified in a medicinal chemistry study to identify novel inhibitors of cell division cycle 7 (Cdc7) kinase [1].
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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 110.68
Molecular weight 279.11
XLogP 1.67
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Nc1nccc(n1)c1[nH]c(c(c1)C(=O)N)c1ccccc1
Isomeric SMILES Nc1nccc(n1)c1[nH]c(c(c1)C(=O)N)c1ccccc1
InChI InChI=1S/C15H13N5O/c16-14(21)10-8-12(11-6-7-18-15(17)20-11)19-13(10)9-4-2-1-3-5-9/h1-8,19H,(H2,16,21)(H2,17,18,20)
InChI Key VOQXQYXTZZHYBF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
5-(2-aminopyrimidin-4-yl)-2-phenyl-1H-pyrrole-3-carboxamide
Database Links Click here for help
ChEMBL Ligand CHEMBL1270230
GtoPdb PubChem SID 249565871
PubChem CID 24809764
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