AS94   Click here for help

GtoPdb Ligand ID: 440

Synonyms: AS 94 | AS-94
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 12
Topological polar surface area 149.14
Molecular weight 537.23
XLogP 3.52
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCOC(=O)c1ccc(cc1)NC(=O)COc1cc(=C2N=c3c(=N2)c(=O)n(c(=O)n3CCC)CCC)n([nH]1)C
Isomeric SMILES CCOC(=O)c1ccc(cc1)NC(=O)COc1c/c(=C\2/N=c3c(=N2)c(=O)n(c(=O)n3CCC)CCC)/n([nH]1)C
InChI InChI=1S/C26H31N7O6/c1-5-12-32-23-21(24(35)33(13-6-2)26(32)37)28-22(29-23)18-14-20(30-31(18)4)39-15-19(34)27-17-10-8-16(9-11-17)25(36)38-7-3/h8-11,14,30H,5-7,12-13,15H2,1-4H3,(H,27,34)/b22-18-
InChI Key ZGYHEWXZOUTFGG-PYCFMQQDSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
ethyl 4-[[2-[[(5Z)-5-(2,6-dioxo-1,3-dipropylpurin-8-ylidene)-1-methyl-2H-pyrazol-3-yl]oxy]acetyl]amino]benzoate
Synonyms Click here for help
AS 94 | AS-94
Database Links Click here for help
BindingDB Ligand 50140956
GtoPdb PubChem SID 135649963
PubChem CID 10196356
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