General Information of the Compound
Compound ID
CP0866082
Compound Name
5-chloro-2-(4-methoxyphenylsulfonamido)-N-phenethylbenzamide
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Structure
Formula
C22H21ClN2O4S
Molecular Weight
444.94
Canonical SMILES
COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)NCCc2ccccc2)cc1
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InChI
InChI=1S/C22H21ClN2O4S/c1-29-18-8-10-19(11-9-18)30(27,28)25-21-12-7-17(23)15-20(21)22(26)24-14-13-16-5-3-2-4-6-16/h2-12,15,25H,13-14H2,1H3,(H,24,26)
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InChIKey
UTBHUCRSQGRZTL-UHFFFAOYSA-N
Physicochemical Property
logP
4.1219
Rotatable Bonds
8
Heavy Atom Count
30
Polar Areas
84.5
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
30

"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: 59788712
ChEMBL ID
CHEMBL3717301
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
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