BX-795   Click here for help

GtoPdb Ligand ID: 8006

Synonyms: BX 795 | BX795
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BX-795 is a potent, ATP-competitive inhibitor of 3-phosphoinositide dependent protein kinase 1 (PDK1). The discovery of BX-795 is described in [3] and is claimed in patent WO2004048343 [1]. The PDK1/Akt signaling pathway plays a key role in cancer cell growth, survival, and tumour angiogenesis and represents a promising target for oncology therapeutics. BX-795 has subsequently been discovered to inhibit other kinases, such as TANK-binding kinase 1 (TBK1) and IkappaB kinase epsilon (IKKε) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 139.52
Molecular weight 591.09
XLogP 3.29
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCCNC(=O)c1cccs1)I
Isomeric SMILES O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCCNC(=O)c1cccs1)I
InChI InChI=1S/C23H26IN7O2S/c24-18-15-27-22(30-20(18)25-9-5-10-26-21(32)19-8-4-13-34-19)28-16-6-3-7-17(14-16)29-23(33)31-11-1-2-12-31/h3-4,6-8,13-15H,1-2,5,9-12H2,(H,26,32)(H,29,33)(H2,25,27,28,30)
Immunopharmacology Comments
BX-795 is a low potency inhibitor of TBK1 in vitro (IC50 1000nM) [3], but has no in vivo efficacy [4].