General Information of the Compound
Compound ID
CP0497634
Compound Name
US9428503, 46
    Show/Hide
Structure
Formula
C25H29N5O2
Molecular Weight
431.54
Canonical SMILES
CN(C)CCCOc1ccc(cn1)-c1ccc2ncc3n(C)c(=O)n(C4CCC4)c3c2c1
    Show/Hide
InChI
InChI=1S/C25H29N5O2/c1-28(2)12-5-13-32-23-11-9-18(15-27-23)17-8-10-21-20(14-17)24-22(16-26-21)29(3)25(31)30(24)19-6-4-7-19/h8-11,14-16,19H,4-7,12-13H2,1-3H3
    Show/Hide
InChIKey
QKORYAJYXMUUGT-UHFFFAOYSA-N
Physicochemical Property
logP
4.0057
Rotatable Bonds
7
Heavy Atom Count
32
Polar Areas
65.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
32

"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: 118523375
ChEMBL ID
CHEMBL3943165
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: PT01045, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000218 BT-474 Homo sapiens (Human)  1
1
IC50 = 794 nM
   TI
   LI
   LO
   TS
Protein ID: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 = 3.15 nM
   TI
   LI
   LO
   TS
Protein ID: PT01934, Serine/threonine-protein kinase ATR
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000007 HT-29 Homo sapiens (Human)  1
1
IC50 > 26000 nM
   TI
   LI
   LO
   TS