General Information of the Compound
Compound ID
CP0078894
Compound Name
6-(Oxazol-5-ylmethoxy)-6,9-dihydro-1H-purin-2-ylamine
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Structure
Formula
C9H10N6O2
Molecular Weight
234.219
Canonical SMILES
NC1=Nc2nc[nH]c2C(N1)OCc1cnco1
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InChI
InChI=1S/C9H10N6O2/c10-9-14-7-6(12-3-13-7)8(15-9)16-2-5-1-11-4-17-5/h1,3-4,8H,2H2,(H,12,13)(H3,10,14,15)
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InChIKey
RWZUNNQJTHSZPF-UHFFFAOYSA-N
Physicochemical Property
logP
0.1625
Rotatable Bonds
3
Heavy Atom Count
17
Polar Areas
114.35
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
7
Complexity
17

"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: 44366376
ChEMBL ID
CHEMBL150427
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: PT02563, Methylated-DNA--protein-cysteine methyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000174 Raji Homo sapiens (Human)  1
1
IC50 = 220 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 350 nM