General Information of the Compound
Compound ID
CP0508535
Compound Name
2-[6-[3-(dimethylamino)propoxy]-7-methoxyquinazolin-4-yl]-5-pyridin-2-yl-1,2,4-triazol-3-amine
    Show/Hide
Structure
Formula
C21H24N8O2
Molecular Weight
420.477
Canonical SMILES
COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCN(C)C
    Show/Hide
InChI
InChI=1S/C21H24N8O2/c1-28(2)9-6-10-31-18-11-14-16(12-17(18)30-3)24-13-25-20(14)29-21(22)26-19(27-29)15-7-4-5-8-23-15/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H2,22,26,27)
    Show/Hide
InChIKey
GDXBQDOFAQJDGL-UHFFFAOYSA-N
Physicochemical Property
logP
2.1938
Rotatable Bonds
8
Heavy Atom Count
31
Polar Areas
117.1
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
31

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 127025333
ChEMBL ID
CHEMBL3765428
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: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 6600 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000719 BJ [Human fibroblast] Homo sapiens (Human)  1
1
EC50 > 25000 nM
   TI
   LI
   LO
   TS