General Information of the Compound
Compound ID
CP0867433
Compound Name
4-tert-butyl-N-(4-chloro-2-(thiazole-2-carbonyl)phenyl)benzenesulfonamide
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Structure
Formula
C20H19ClN2O3S2
Molecular Weight
434.97
Canonical SMILES
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2nccs2)cc1
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InChI
InChI=1S/C20H19ClN2O3S2/c1-20(2,3)13-4-7-15(8-5-13)28(25,26)23-17-9-6-14(21)12-16(17)18(24)19-22-10-11-27-19/h4-12,23H,1-3H3
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InChIKey
PCDNWEFDIUWKPA-UHFFFAOYSA-N
Physicochemical Property
logP
5.1258
Rotatable Bonds
5
Heavy Atom Count
28
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
28

"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: 59788699
ChEMBL ID
CHEMBL3717593
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: PT03549, C-C chemokine receptor type 9
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000116 MOLT-4 Homo sapiens (Human)  1
1
IC50 < 1000 nM
   TI
   LI
   LO
   TS