AS70   

GtoPdb Ligand ID: 382

Synonyms: AS 70 | AS-70
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 18454379.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 10
Topological polar surface area 123.28
Molecular weight 534.27
XLogP 4.71
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)N1CCN(CC1)c1ccccc1
Isomeric SMILES CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)c1cc(nn1C)OCC(=O)N1CCN(CC1)c1ccccc1
InChI InChI=1S/C27H34N8O4/c1-4-11-34-25-23(26(37)35(12-5-2)27(34)38)28-24(29-25)20-17-21(30-31(20)3)39-18-22(36)33-15-13-32(14-16-33)19-9-7-6-8-10-19/h6-10,17H,4-5,11-16,18H2,1-3H3,(H,28,29)
InChI Key BVHLYIIHYJFKSI-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
8-{1-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1H-pyrazol-5-yl}-1,3-dipropyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
Synonyms
AS 70 | AS-70
Database Links
ChEMBL Ligand CHEMBL33455
GtoPdb PubChem SID 135649961
PubChem CID 67159066
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