General Information of the Compound
Compound ID
CP0570155
Compound Name
2,4-dichloro-N-[5-[5-(2-methyl-1-oxo-3H-isoindol-5-yl)thiophen-2-yl]pyridin-3-yl]benzenesulfonamide
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Structure
Formula
C24H17Cl2N3O3S2
Molecular Weight
530.458
Canonical SMILES
CN1Cc2cc(ccc2C1=O)-c1ccc(s1)-c1cncc(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1
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InChI
InChI=1S/C24H17Cl2N3O3S2/c1-29-13-16-8-14(2-4-19(16)24(29)30)21-5-6-22(33-21)15-9-18(12-27-11-15)28-34(31,32)23-7-3-17(25)10-20(23)26/h2-12,28H,13H2,1H3
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InChIKey
WCSXBFOIBDTGPZ-UHFFFAOYSA-N
Physicochemical Property
logP
6.1703
Rotatable Bonds
5
Heavy Atom Count
34
Polar Areas
79.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
34

"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: 73294772
ChEMBL ID
CHEMBL4173605
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: PT05158, Perforin-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
IC50 = 15000 nM
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