compound E22 [PMID: 31298542]   Click here for help

GtoPdb Ligand ID: 10437

Compound class: Synthetic organic
Comment: Compound E22 is a pan-Akt (protein kinase B) inhibitor that was designed to combine anti-tumour efficacy with favourable drug-like properties [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 101.19
Molecular weight 525.11
XLogP 3.44
No. Lipinski's rules broken 0
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Canonical SMILES CNC(=O)CC1NCC(C(C1)c1ccc(c(c1)F)F)NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl
Isomeric SMILES CNC(=O)C[C@H]1NC[C@H]([C@@H](C1)c1ccc(c(c1)F)F)NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl
InChI InChI=1S/C23H23Cl2F2N5O3/c1-28-20(33)7-12-6-13(11-3-4-16(26)17(27)5-11)18(10-29-12)31-23(34)19-8-14(22(25)35-19)21-15(24)9-30-32(21)2/h3-5,8-9,12-13,18,29H,6-7,10H2,1-2H3,(H,28,33)(H,31,34)/t12-,13-,18+/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Database Links Click here for help
GtoPdb PubChem SID 385612197
PubChem CID 138911338
Search Google for chemical match using the InChIKey SXDPQGRNHSLZPC-ZJNRKIDTSA-N
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UniChem Compound Search for chemical match using the InChIKey SXDPQGRNHSLZPC-ZJNRKIDTSA-N
UniChem Connectivity Search for chemical match using the InChIKey SXDPQGRNHSLZPC-ZJNRKIDTSA-N