AS96   Click here for help

GtoPdb Ligand ID: 442

Synonyms: AS 96 | AS-96
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 117.29
Molecular weight 530.24
XLogP 2.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C=CCn1c2=NC(=c3cc([nH]n3C)OCC(=O)N3CCN(CC3)c3ccccc3)N=c2c(=O)n(c1=O)CC=C
Isomeric SMILES C=CCn1c2=N/C(=c\3/cc([nH]n3C)OCC(=O)N3CCN(CC3)c3ccccc3)/N=c2c(=O)n(c1=O)CC=C
InChI InChI=1S/C27H30N8O4/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/h4-10,17,30H,1-2,11-16,18H2,3H3/b24-20-
InChI Key ZGPHNPBSZODLNU-GFMRDNFCSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(8Z)-8-[2-methyl-5-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]-1H-pyrazol-3-ylidene]-1,3-di(prop-2-enyl)purine-2,6-dione
Synonyms Click here for help
AS 96 | AS-96
Database Links Click here for help
GtoPdb PubChem SID 135649965
PubChem CID 10174812
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