General Information of the Compound
Compound ID
CP0378405
Compound Name
KRX-0401
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Synonyms
(1,1-dimethylpiperidin-1-ium-4-yl) octadecyl phosphate
4-((Hydroxy(octadecyloxy)phosphinyl)oxy)-1,1-dimethylpiperidinium inner salt
D 21266
D-21266
KRX-0401
KRX-0401, NSC 639966
NKA17
Octadecyl-(1,1-dimethyl-4-piperidylio)phosphate
Perifosine
Piperidinium, 4-((hydroxy(octadecyloxy)phosphinyl)oxy)-1,1-dimethyl-, inner salt
Piperidinium, 4-[[hydroxy(octadecyloxy)phosphinyl]oxy]-1,1-dimethyl-, inner salt
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Structure
Formula
C25H52NO4P
Molecular Weight
461.668
Canonical SMILES
CCCCCCCCCCCCCCCCCCOP([O-])(=O)OC1CC[N+](C)(C)CC1
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InChI
InChI=1S/C25H52NO4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-29-31(27,28)30-25-20-22-26(2,3)23-21-25/h25H,4-24H2,1-3H3
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InChIKey
SZFPYBIJACMNJV-UHFFFAOYSA-N
CAS
157716-52-4
Physicochemical Property
logP
6.9883
Rotatable Bonds
20
Heavy Atom Count
31
Polar Areas
58.59
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
31

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 148177
SID: 12014848
ChEMBL ID
CHEMBL372764
DrugBank ID
DB06641
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00845, RAC-alpha serine/threonine-protein kinase
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000068 A-549
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 5300 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 43350 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 13300 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Perifosine )
Drug Name Perifosine
Company AEterna Zentaris
Indication
Solid tumour/cancer
Phase 1
Target(s)
PI3-kinase gamma (PIK3CG)
 Target Info 
Modulator