General Information of the Compound
Compound ID
CP0392907
Compound Name
4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(2-methoxyethyl)sulfamoyl]butanamide
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Structure
Formula
C22H23FN4O4S
Molecular Weight
458.515
Canonical SMILES
COCCNS(=O)(=O)NC(=O)CCCc1c([nH]c2ccc(cc12)C#N)-c1ccc(F)cc1
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InChI
InChI=1S/C22H23FN4O4S/c1-31-12-11-25-32(29,30)27-21(28)4-2-3-18-19-13-15(14-24)5-10-20(19)26-22(18)16-6-8-17(23)9-7-16/h5-10,13,25-26H,2-4,11-12H2,1H3,(H,27,28)
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InChIKey
CCQIMWXDQUFPQD-UHFFFAOYSA-N
Physicochemical Property
logP
2.76538
Rotatable Bonds
10
Heavy Atom Count
32
Polar Areas
124.08
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
32

"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: 44447937
ChEMBL ID
CHEMBL402942
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: PT01013, C-X-C chemokine receptor type 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 260 nM
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