General Information of the Compound
Compound ID
CP0428687
Compound Name
N-[2-oxo-2-[4-(3-phenylpropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide
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Structure
Formula
C24H28N4O3S
Molecular Weight
452.58
Canonical SMILES
O=C(CNS(=O)(=O)c1cccc2cnccc12)N1CCN(CCCc2ccccc2)CC1
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InChI
InChI=1S/C24H28N4O3S/c29-24(19-26-32(30,31)23-10-4-9-21-18-25-12-11-22(21)23)28-16-14-27(15-17-28)13-5-8-20-6-2-1-3-7-20/h1-4,6-7,9-12,18,26H,5,8,13-17,19H2
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InChIKey
UVYJDXYASYNOKN-UHFFFAOYSA-N
Physicochemical Property
logP
2.2901
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
82.61
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 16749376
SID: 26735453
ChEMBL ID
CHEMBL396009
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 1000 nM
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