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
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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)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
AS 99 | AS-99
Database Links Click here for help
Specialist databases
GPCRdb Ligand AS99
Other databases
BindingDB Ligand 50140942
ChEMBL Ligand CHEMBL33491
GtoPdb PubChem SID 135649966
PubChem CID 135522368
Search Google for chemical match using the InChIKey FCMUQGWJTIVYIU-UHFFFAOYSA-N
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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