MRE 2029F20   Click here for help

GtoPdb Ligand ID: 390

Synonyms: MRE-2029F20
Compound class: Synthetic organic
Comment: The tautomeric structure shown here is replicated from the references listed [1-2] and may not be identical to representations of the same compound in different databases, where alternative tautomers may be shown e.g. CID 44451245.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 10
Topological polar surface area 147.29
Molecular weight 509.2
XLogP 4.12
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc2c(c1)OCO2
InChI InChI=1S/C24H27N7O6/c1-4-8-30-22-20(23(33)31(9-5-2)24(30)34)26-21(27-22)15-11-19(28-29(15)3)35-12-18(32)25-14-6-7-16-17(10-14)37-13-36-16/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,25,32)(H,26,27)
InChI Key DBWQRFKXNBVPGA-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(2H-1,3-benzodioxol-5-yl)-2-{[5-(2,6-dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]oxy}acetamide
Synonyms Click here for help
MRE-2029F20
Database Links Click here for help
BindingDB Ligand 50229885
CAS Registry No. 574753-99-4 (source: Scifinder)
ChEMBL Ligand CHEMBL260331
GtoPdb PubChem SID 135650630
PubChem CID 66953473
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