General Information of the Compound
Compound ID
CP0483521
Compound Name
US9428503, 37
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Structure
Formula
C29H35N5O3
Molecular Weight
501.631
Canonical SMILES
Cn1c2cnc3ccc(cc3c2n(C2CCOCC2)c1=O)-c1ccc(OCCCN2CCCCC2)nc1
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InChI
InChI=1S/C29H35N5O3/c1-32-26-20-30-25-8-6-21(18-24(25)28(26)34(29(32)35)23-10-16-36-17-11-23)22-7-9-27(31-19-22)37-15-5-14-33-12-3-2-4-13-33/h6-9,18-20,23H,2-5,10-17H2,1H3
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InChIKey
QPPQIPKYKRIZGK-UHFFFAOYSA-N
Physicochemical Property
logP
4.5565
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
74.41
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
37

"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: 118499537
ChEMBL ID
CHEMBL3946340
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 = 20700 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 = 1.2 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 > 29400 nM
   TI
   LI
   LO
   TS