AS100   Click here for help

GtoPdb Ligand ID: 381

Synonyms: AS 100 | AS-100
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 additional tautomers may be shown e.g. CID 11364614.
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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 533.13
XLogP 5.44
No. Lipinski's rules broken 1
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Canonical SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc(c(c1)Cl)Cl
Isomeric SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)Nc1ccc(c(c1)Cl)Cl
InChI InChI=1S/C23H25Cl2N7O4/c1-4-8-31-21-19(22(34)32(9-5-2)23(31)35)27-20(28-21)16-11-18(29-30(16)3)36-12-17(33)26-13-6-7-14(24)15(25)10-13/h6-7,10-11H,4-5,8-9,12H2,1-3H3,(H,26,33)(H,27,28)
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
A2B receptor Hs Antagonist Antagonist 8.2 pKi - 1
pKi 8.2 [1]
A1 receptor Hs Antagonist Antagonist 6.5 pKi - 1
pKi 6.5 [1]