AS74   Click here for help

GtoPdb Ligand ID: 439

Synonyms: AS 74 | AS-74
Compound class: Synthetic organic
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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 9
Topological polar surface area 141.3
Molecular weight 496.17
XLogP 2.8
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2=NC(=c3o[nH]c(c3)OCC(=O)Nc3ccc4c(c3)OCO4)N=c2c(=O)n(c1=O)CCC
Isomeric SMILES CCCn1c2=N/C(=c/3\o[nH]c(c3)OCC(=O)Nc3ccc4c(c3)OCO4)/N=c2c(=O)n(c1=O)CCC
InChI InChI=1S/C23H24N6O7/c1-3-7-28-21-19(22(31)29(8-4-2)23(28)32)25-20(26-21)16-10-18(27-36-16)33-11-17(30)24-13-5-6-14-15(9-13)35-12-34-14/h5-6,9-10,27H,3-4,7-8,11-12H2,1-2H3,(H,24,30)/b20-16-
InChI Key JQHDVLXCXBJLFV-SILNSSARSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(1,3-benzodioxol-5-yl)-2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-2H-1,2-oxazol-3-yl]oxy]acetamide
Synonyms Click here for help
AS 74 | AS-74
Database Links Click here for help
BindingDB Ligand 50140988
GtoPdb PubChem SID 135649962
PubChem CID 10239123
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UniChem Connectivity Search for chemical match using the InChIKey JQHDVLXCXBJLFV-SILNSSARSA-N