General Information of the Compound
Compound ID
CP0326577
Compound Name
(S)-tert-butyl 4-(3-(4-(isoquinolin-5-ylsulfonyloxy)phenyl)-2-(isoquinoline-5-sulfonamido)propanoyl)piperazine-1-carboxylate
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Structure
Formula
C36H37N5O8S2
Molecular Weight
731.853
Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)[C@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)NS(=O)(=O)c1cccc2cnccc12
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InChI
InChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3/t31-/m0/s1
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InChIKey
FZUZUIFNFGADKM-HKBQPEDESA-N
Physicochemical Property
logP
4.5196
Rotatable Bonds
9
Heavy Atom Count
51
Polar Areas
165.17
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
10
Complexity
51

"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: 44446327
ChEMBL ID
CHEMBL253889
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 = 40 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 41 nM