General Information of the Compound
Compound ID
CP0952986
Compound Name
N-(4-bromo-2-(pyridine-4-carbonyl)phenyl)-4-methoxybenzenesulfonamide
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Structure
Formula
C19H15BrN2O4S
Molecular Weight
447.31
Canonical SMILES
COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)c2ccncc2)cc1
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InChI
InChI=1S/C19H15BrN2O4S/c1-26-15-3-5-16(6-4-15)27(24,25)22-18-7-2-14(20)12-17(18)19(23)13-8-10-21-11-9-13/h2-12,22H,1H3
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InChIKey
GFCASFOMTBNPEX-UHFFFAOYSA-N
Physicochemical Property
logP
3.8845
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
85.36
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 10049261
SID: 15032801
ChEMBL ID
CHEMBL3719297
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)  2
1
IC50 = 1000 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 nM
   TI
   LI
   LO
   TS