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
SMILES / InChI / InChIKey
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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)
InChI Key OESRCCUPNGDTIR-UHFFFAOYSA-N
References
1. Varani K, Gessi S, Merighi S, Vincenzi F, Cattabriga E, Benini A, Klotz KN, Baraldi PG, Tabrizi MA, Lennan SM et al.. (2005)
Pharmacological characterization of novel adenosine ligands in recombinant and native human A2B receptors.
Biochem. Pharmacol., 70 (11): 1601-12. [PMID:16219300]