BX-912   

GtoPdb Ligand ID: 8007

Synonyms: BX 912 | BX912
Compound class: Synthetic organic
Comment: BX-912 is a potent, ATP-competitive and specific inhibitor of 3-phosphoinositide dependent protein kinase 1 (PDK1). The discovery of BX-912 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 [3-4].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 8
Hydrogen bond donors 4
Rotatable bonds 9
Topological polar surface area 110.86
Molecular weight 470.12
XLogP 2.2
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCc1cnc[nH]1)Br
Isomeric SMILES O=C(N1CCCC1)Nc1cccc(c1)Nc1ncc(c(n1)NCCc1cnc[nH]1)Br
InChI InChI=1S/C20H23BrN8O/c21-17-12-24-19(28-18(17)23-7-6-16-11-22-13-25-16)26-14-4-3-5-15(10-14)27-20(30)29-8-1-2-9-29/h3-5,10-13H,1-2,6-9H2,(H,22,25)(H,27,30)(H2,23,24,26,28)
InChI Key DMMILYKXNCVKOJ-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
N-[3-[[5-bromo-4-[2-(3H-imidazol-4-yl)ethylamino]pyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
Synonyms
BX 912 | BX912
Database Links
CAS Registry No. 702674-56-4 (source: Scifinder)
GtoPdb PubChem SID 249565687
PubChem CID 11754511
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