General Information of the Compound
Compound ID
CP0421790
Compound Name
N-[2-(2,3-dihydroindole-1-carbonyl)phenyl]-N,4-dimethylbenzenesulfonamide
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Structure
Formula
C23H22N2O3S
Molecular Weight
406.507
Canonical SMILES
CN(c1ccccc1C(=O)N1CCc2ccccc12)S(=O)(=O)c1ccc(C)cc1
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InChI
InChI=1S/C23H22N2O3S/c1-17-11-13-19(14-12-17)29(27,28)24(2)22-10-6-4-8-20(22)23(26)25-16-15-18-7-3-5-9-21(18)25/h3-14H,15-16H2,1-2H3
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InChIKey
TUVRNXIVUMAXDC-UHFFFAOYSA-N
Physicochemical Property
logP
4.02302
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
57.69
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
29

"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: 17615045
ChEMBL ID
CHEMBL603858
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: PT02772, C5a anaphylatoxin chemotactic receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  3
1
EC50 > 60000 nM
   TI
   LI
   LO
   TS
2
IC50 = 38300 nM
   TI
   LI
   LO
   TS
3
IC50 = 44500 nM
   TI
   LI
   LO
   TS