General Information of the Compound
Compound ID
CP0849000
Compound Name
N-(4-chloro-2-(pyridine-4-carbonyl)phenyl)biphenyl-4-sulfonamide
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Structure
Formula
C24H17ClN2O3S
Molecular Weight
448.931
Canonical SMILES
O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
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InChI
InChI=1S/C24H17ClN2O3S/c25-20-8-11-23(22(16-20)24(28)19-12-14-26-15-13-19)27-31(29,30)21-9-6-18(7-10-21)17-4-2-1-3-5-17/h1-16,27H
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InChIKey
MDWXGFJYTNOARG-UHFFFAOYSA-N
Physicochemical Property
logP
5.4338
Rotatable Bonds
6
Heavy Atom Count
31
Polar Areas
76.13
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 10049353
SID: 15032894
ChEMBL ID
CHEMBL3717859
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 < 100 nM
   TI
   LI
   LO
   TS
2
IC50 < 1000 nM
   TI
   LI
   LO
   TS