General Information of the Compound
Compound ID
CP0469278
Compound Name
2-(7-chloroquinazolin-4-yl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-amine
    Show/Hide
Structure
Formula
C17H13ClN6O
Molecular Weight
352.785
Canonical SMILES
COc1ccc(cc1)-c1nc(N)n(n1)-c1ncnc2cc(Cl)ccc12
    Show/Hide
InChI
InChI=1S/C17H13ClN6O/c1-25-12-5-2-10(3-6-12)15-22-17(19)24(23-15)16-13-7-4-11(18)8-14(13)20-9-21-16/h2-9H,1H3,(H2,19,22,23)
    Show/Hide
InChIKey
YSMQTSQELPAIDR-UHFFFAOYSA-N
Physicochemical Property
logP
3.1217
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
91.74
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
25

"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: 127040541
ChEMBL ID
CHEMBL3764242
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 > 40000 nM
   TI
   LI
   LO
   TS