compound 22 [PMID: 24754609]   Click here for help

GtoPdb Ligand ID: 10234

PDB Ligand
Compound class: Synthetic organic
Comment: Compound 22 is an isoform-selective PI3Kγ inhibitor [1-2].
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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 122.2
Molecular weight 436.17
XLogP 2.65
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CCCn1cnc(c1)CCNC(=O)Nc1nc2c(s1)cc(cc2)c1cncc(c1)OC
Isomeric SMILES CCCn1cnc(c1)CCNC(=O)Nc1nc2c(s1)cc(cc2)c1cncc(c1)OC
InChI InChI=1S/C22H24N6O2S/c1-3-8-28-13-17(25-14-28)6-7-24-21(29)27-22-26-19-5-4-15(10-20(19)31-22)16-9-18(30-2)12-23-11-16/h4-5,9-14H,3,6-8H2,1-2H3,(H2,24,26,27,29)
InChI Key VYPWROGLWNYKDD-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-[6-(5-methoxypyridin-3-yl)-1,3-benzothiazol-2-yl]-3-[2-(1-propylimidazol-4-yl)ethyl]urea
Database Links Click here for help
BindingDB Ligand 50044287
ChEMBL Ligand CHEMBL3356900
GtoPdb PubChem SID 381744916
PubChem CID 73659199
RCSB PDB Ligand 2WH
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