General Information of the Compound
Compound ID
CP0401879
Compound Name
N-(3-chlorophenyl)-2-[[6-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetamide
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Structure
Formula
C23H14ClN3O3S2
Molecular Weight
479.97
Canonical SMILES
Clc1cccc(NC(=O)CSc2nc3ccc(cc3s2)N2C(=O)c3ccccc3C2=O)c1
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InChI
InChI=1S/C23H14ClN3O3S2/c24-13-4-3-5-14(10-13)25-20(28)12-31-23-26-18-9-8-15(11-19(18)32-23)27-21(29)16-6-1-2-7-17(16)22(27)30/h1-11H,12H2,(H,25,28)
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InChIKey
VWYPSRODMDKJLM-UHFFFAOYSA-N
Physicochemical Property
logP
5.4811
Rotatable Bonds
5
Heavy Atom Count
32
Polar Areas
79.37
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 3933321
ChEMBL ID
CHEMBL1173377
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: PT01786, Ectonucleotide pyrophosphatase/phosphodiesterase family member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 261 nM
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