General Information of the Compound
Compound ID
CP0366311
Compound Name
2-(3,4-Dichloro-phenylamino)-1,9-dihydro-purin-6-one
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Structure
Formula
C11H7Cl2N5O
Molecular Weight
296.117
Canonical SMILES
Clc1ccc(Nc2nc3nc[nH]c3c(=O)[nH]2)cc1Cl
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InChI
InChI=1S/C11H7Cl2N5O/c12-6-2-1-5(3-7(6)13)16-11-17-9-8(10(19)18-11)14-4-15-9/h1-4H,(H3,14,15,16,17,18,19)
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InChIKey
RZBANNTZMKJFNR-UHFFFAOYSA-N
Physicochemical Property
logP
2.6966
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
86.46
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
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: 135435051
ChEMBL ID
CHEMBL51613
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: PT04984, DNA primase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1 Chlorocebus aethiops (Green monkey)  1
1
IC50 = 880 nM
   TI
   LI
   LO
   TS
Protein ID: PT00054, Thymidine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 30199.52 nM
   TI
   LI
   LO
   TS
Protein ID: PT01530, Thymidine kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 100000 nM
   TI
   LI
   LO
   TS