General Information of the Compound
Compound ID
CP0473305
Compound Name
2-methoxy-N-(6-morpholin-4-yl-7H-purin-2-yl)benzamide
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Structure
Formula
C17H18N6O3
Molecular Weight
354.37
Canonical SMILES
COc1ccccc1C(=O)Nc1nc(N2CCOCC2)c2nc[nH]c2n1
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InChI
InChI=1S/C17H18N6O3/c1-25-12-5-3-2-4-11(12)16(24)22-17-20-14-13(18-10-19-14)15(21-17)23-6-8-26-9-7-23/h2-5,10H,6-9H2,1H3,(H2,18,19,20,21,22,24)
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InChIKey
UQEBZUUBEQVSAK-UHFFFAOYSA-N
Physicochemical Property
logP
1.4504
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
105.26
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 155567563
ChEMBL ID
CHEMBL4588270
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: PT01503, Signal transducer and activator of transcription 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 15140 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
IC50 = 14620 nM
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