General Information of the Compound
Compound ID
CP0298012
Compound Name
4-[5-chloro-3-[(3,4-dichlorophenyl)sulfonylamino]pyridin-2-yl]oxy-N-(2-pyrrolidin-1-ylethyl)benzamide
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Structure
Formula
C24H23Cl3N4O4S
Molecular Weight
569.898
Canonical SMILES
Clc1cnc(Oc2ccc(cc2)C(=O)NCCN2CCCC2)c(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
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InChI
InChI=1S/C24H23Cl3N4O4S/c25-17-13-22(30-36(33,34)19-7-8-20(26)21(27)14-19)24(29-15-17)35-18-5-3-16(4-6-18)23(32)28-9-12-31-10-1-2-11-31/h3-8,13-15,30H,1-2,9-12H2,(H,28,32)
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InChIKey
ZAYWNIIRYMQVOL-UHFFFAOYSA-N
Physicochemical Property
logP
5.4605
Rotatable Bonds
9
Heavy Atom Count
36
Polar Areas
100.63
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
36

"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: 57400126
ChEMBL ID
CHEMBL1924005
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: PT01021, C-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
Ki = 13 nM
   TI
   LI
   LO
   TS
2
Ki = 63 nM
   TI
   LI
   LO
   TS