BX-795   

GtoPdb Ligand ID: 8006

Synonyms: BX 795 | BX795
Compound class: Synthetic organic
Comment: BX-795 is a potent, ATP-competitive and specific inhibitor of 3-phosphoinositide dependent protein kinase 1 (PDK1). The discovery of BX-795 is described in [2] and is covered by 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.
2D Structure
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Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key VAVXGGRQQJZYBL-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[[5-iodo-4-[3-(thiophene-2-carbonylamino)propylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
Synonyms
BX 795 | BX795
Database Links
CAS Registry No. 702675-74-9
ChEMBL Ligand CHEMBL577784
GtoPdb PubChem SID 249565686
PubChem CID 10077147
RCSB PDB Ligand BX7
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Tocris
BX 795
Cat. No. 4318