General Information of the Compound
Compound ID
CP0333714
Compound Name
4-[2-(1H-indol-4-yl)-6-(1-methyl-4-methylsulfonylpiperidin-4-yl)pyrimidin-4-yl]morpholine
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Structure
Formula
C23H29N5O3S
Molecular Weight
455.584
Canonical SMILES
CN1CCC(CC1)(c1cc(nc(n1)-c1cccc2[nH]ccc12)N1CCOCC1)S(C)(=O)=O
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InChI
InChI=1S/C23H29N5O3S/c1-27-10-7-23(8-11-27,32(2,29)30)20-16-21(28-12-14-31-15-13-28)26-22(25-20)18-4-3-5-19-17(18)6-9-24-19/h3-6,9,16,24H,7-8,10-15H2,1-2H3
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InChIKey
ZGDNSSKAULWLPM-UHFFFAOYSA-N
Physicochemical Property
logP
2.427
Rotatable Bonds
4
Heavy Atom Count
32
Polar Areas
91.42
Hydrogen Bond Donor Count
1
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).

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PubChem ID
CID: 71584056
SID: 163636151
ChEMBL ID
CHEMBL2325707
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: 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 = 3700 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 61 nM