General Information of the Compound
Compound ID
CP0459119
Compound Name
(2R,4R)-2-fluoro-4-(phosphonomethyl)pentanedioic acid
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Structure
Formula
C6H10FO7P
Molecular Weight
244.111
Canonical SMILES
OC(=O)[C@H](F)C[C@@H](CP(O)(O)=O)C(O)=O
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InChI
InChI=1S/C6H10FO7P/c7-4(6(10)11)1-3(5(8)9)2-15(12,13)14/h3-4H,1-2H2,(H,8,9)(H,10,11)(H2,12,13,14)/t3-,4+/m0/s1
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InChIKey
SJIJEWUUIKDXIM-IUYQGCFVSA-N
Physicochemical Property
logP
-0.3223
Rotatable Bonds
6
Heavy Atom Count
15
Polar Areas
132.13
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
3
Complexity
15

"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: 71451806
SID: 163502735
ChEMBL ID
CHEMBL2177506
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: PT02647, Glutamate carboxypeptidase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  2
1
IC50 = 89.4 nM
   TI
   LI
   LO
   TS
2
Ki = 36.4 nM
   TI
   LI
   LO
   TS