General Information of the Compound
Compound ID
CP0849006
Compound Name
N-(4-chloro-2-picolinoylphenyl)-4-(2-(oxazol-5-yl)propan-2-yl)benzenesulfonamide
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Structure
Formula
C24H20ClN3O4S
Molecular Weight
481.961
Canonical SMILES
CC(C)(c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccn2)cc1)c1cnco1
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InChI
InChI=1S/C24H20ClN3O4S/c1-24(2,22-14-26-15-32-22)16-6-9-18(10-7-16)33(30,31)28-20-11-8-17(25)13-19(20)23(29)21-5-3-4-12-27-21/h3-15,28H,1-2H3
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InChIKey
SPRASFZFZZBKLY-UHFFFAOYSA-N
Physicochemical Property
logP
5.0807
Rotatable Bonds
7
Heavy Atom Count
33
Polar Areas
102.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
33

"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: 127024086
ChEMBL ID
CHEMBL3717661
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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