RS-25344   Click here for help

GtoPdb Ligand ID: 6557

Synonyms: RS 25344
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 115.08
Molecular weight 375.1
XLogP 2.96
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=N(=O)c1cccc(c1)n1c(=O)n(Cc2ccncc2)c(=O)c2c1nccc2
Isomeric SMILES O=N(=O)c1cccc(c1)n1c(=O)n(Cc2ccncc2)c(=O)c2c1nccc2
InChI InChI=1S/C19H13N5O4/c25-18-16-5-2-8-21-17(16)23(14-3-1-4-15(11-14)24(27)28)19(26)22(18)12-13-6-9-20-10-7-13/h1-11H,12H2
InChI Key YLHRMVRLIOIWTO-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(3-nitrophenyl)-3-(pyridin-4-ylmethyl)pyrido[3,2-e]pyrimidine-2,4-dione
Synonyms Click here for help
RS 25344
Database Links Click here for help
CAS Registry No. 152814-89-6 (source: Scifinder)
ChEMBL Ligand CHEMBL1232082
GtoPdb PubChem SID 178103171
PubChem CID 9842556
RCSB PDB Ligand D71
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SynPHARM 78414 (in complex with phosphodiesterase 4D)