SF1126   Click here for help

GtoPdb Ligand ID: 12619

Synonyms: SF 1126 | SF-1126
Compound class: Synthetic organic
Comment: SF1126 is an RGDS-conjugated prodrug of the phosphatidylinositol 3-kinase (PI3K) inhibitor LY 294002 [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 20
Hydrogen bond donors 9
Rotatable bonds 28
Topological polar surface area 346.68
Molecular weight 852.85
XLogP -2.95
No. Lipinski's rules broken 4
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Canonical SMILES C1=CC=C(C=C1)C2=C3C(=CC=C2)C(=O)C=C([NH+]4CCOCC4COC(=O)CCC(=O)NC(CCCNC(=N)[NH3+])C(=O)NC([H])C(=O)NC(CC(=O)[O-])C(=O)NC(CO)C(=O)[O-])O3
Isomeric SMILES [H]C(NC(=O)C(CCCNC([NH3+])=N)NC(=O)CCC(=O)OCC1COCC[NH+]1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4)C(=O)NC(CC([O-])=O)C(=O)NC(CO)C([O-])=O
InChI InChI=1S/C39H48N8O14/c40-39(41)42-13-5-10-26(36(55)43-18-31(51)45-27(16-33(52)53)37(56)46-28(19-48)38(57)58)44-30(50)11-12-34(54)60-21-23-20-59-15-14-47(23)32-17-29(49)25-9-4-8-24(35(25)61-32)22-6-2-1-3-7-22/h1-4,6-9,17,23,26-28,48H,5,10-16,18-21H2,(H,43,55)(H,44,50)(H,45,51)(H,46,56)(H,52,53)(H,57,58)(H4,40,41,42)
Classification Click here for help
Compound class Synthetic organic
Is prodrug? Yes
Active form LY 294002
Synonyms Click here for help
SF 1126 | SF-1126
Database Links Click here for help
GtoPdb PubChem SID 479821409
PubChem CID 167993667
Search Google for chemical match using the InChIKey FKRJGCSSZMNDDY-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FKRJGCSSZMNDDY
UniChem Compound Search for chemical match using the InChIKey FKRJGCSSZMNDDY-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey FKRJGCSSZMNDDY-UHFFFAOYSA-N