General Information of the Compound
Compound ID
CP0483512
Compound Name
US9428503, 51
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Structure
Formula
C25H28FN5O2
Molecular Weight
449.53
Canonical SMILES
CN(C)CCCOc1ccc(c(F)n1)-c1ccc2ncc3n(C)c(=O)n(C4CCC4)c3c2c1
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InChI
InChI=1S/C25H28FN5O2/c1-29(2)12-5-13-33-22-11-9-18(24(26)28-22)16-8-10-20-19(14-16)23-21(15-27-20)30(3)25(32)31(23)17-6-4-7-17/h8-11,14-15,17H,4-7,12-13H2,1-3H3
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InChIKey
VZIXHCCDQGAFCF-UHFFFAOYSA-N
Physicochemical Property
logP
4.1448
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
65.18
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
33

"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: 118523378
ChEMBL ID
CHEMBL3974856
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 = 3200 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 = 0.722 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 > 30000 nM
   TI
   LI
   LO
   TS