General Information of the Compound
Compound ID
CP0406920
Compound Name
US9428503, CN102399218A: Compound 64
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Structure
Formula
C18H16N6O
Molecular Weight
332.367
Canonical SMILES
Cn1c2cnc3ccc(cc3c2n(C2CC2)c1=O)-c1cnc(N)nc1
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InChI
InChI=1S/C18H16N6O/c1-23-15-9-20-14-5-2-10(11-7-21-17(19)22-8-11)6-13(14)16(15)24(18(23)25)12-3-4-12/h2,5-9,12H,3-4H2,1H3,(H2,19,21,22)
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InChIKey
HZYTVQKACFDSMV-UHFFFAOYSA-N
Physicochemical Property
logP
2.2623
Rotatable Bonds
2
Heavy Atom Count
25
Polar Areas
91.62
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).

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PubChem ID
CID: 118502485
ChEMBL ID
CHEMBL3968419
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 = 247 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 = 216 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 = 162 nM
   TI
   LI
   LO
   TS