General Information of the Compound
Compound ID
CP0524215
Compound Name
2-[5-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1,4-dimethylpyrazol-3-yl]ethanol
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Structure
Formula
C13H19N5O
Molecular Weight
261.329
Canonical SMILES
Cc1c(CCO)nn(C)c1Cc1cnc(C)nc1N
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InChI
InChI=1S/C13H19N5O/c1-8-11(4-5-19)17-18(3)12(8)6-10-7-15-9(2)16-13(10)14/h7,19H,4-6H2,1-3H3,(H2,14,15,16)
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InChIKey
AGDPLKPBBDPFGI-UHFFFAOYSA-N
Physicochemical Property
logP
0.53474
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
89.85
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
19

"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: 25033279
SID: 56384055
ChEMBL ID
CHEMBL257254
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: PT01640, Transketolase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000067 HCT 116 Homo sapiens (Human)  1
1
EC50 = 1100 nM
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