General Information of the Compound
Compound ID
CP0409833
Compound Name
2-Pyrrolidin-1-yl-pyrimido[2,1-a]isoquinolin-4-one
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Structure
Formula
C16H15N3O
Molecular Weight
265.316
Canonical SMILES
O=c1cc(nc2c3ccccc3ccn12)N1CCCC1
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InChI
InChI=1S/C16H15N3O/c20-15-11-14(18-8-3-4-9-18)17-16-13-6-2-1-5-12(13)7-10-19(15)16/h1-2,5-7,10-11H,3-4,8-9H2
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InChIKey
SODXUNBGFMGKOP-UHFFFAOYSA-N
Physicochemical Property
logP
2.4479
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
37.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 11369108
SID: 16462085
ChEMBL ID
CHEMBL179002
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: PT00955, DNA-dependent protein kinase catalytic subunit
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 6680 nM
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