AS99   Click here for help

GtoPdb Ligand ID: 383

Synonyms: AS 99 | AS-99
Compound class: Synthetic organic
Comment: The tautomeric structure shown here is replicated from [1] and may not be identical to representations of the same compound in different databases, where alternative tautomers may be shown e.g. CID 10217693.
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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 128.83
Molecular weight 493.24
XLogP 5.5
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc(c(c1)C)C
Isomeric SMILES CCCn1c2nc([nH]c2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc(c(c1)C)C
InChI InChI=1S/C25H31N7O4/c1-6-10-31-23-21(24(34)32(11-7-2)25(31)35)27-22(28-23)18-13-20(29-30(18)5)36-14-19(33)26-17-9-8-15(3)16(4)12-17/h8-9,12-13H,6-7,10-11,14H2,1-5H3,(H,26,33)(H,27,28)
InChI Key FCMUQGWJTIVYIU-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(3,4-dimethylphenyl)-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
AS 99 | AS-99
Database Links Click here for help
BindingDB Ligand 50140942
ChEMBL Ligand CHEMBL33491
GtoPdb PubChem SID 135649966
PubChem CID 67159016
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UniChem Compound Search for chemical match using the InChIKey FCMUQGWJTIVYIU-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FCMUQGWJTIVYIU-UHFFFAOYSA-N