General Information of the Compound
Compound ID
CP0506506
Compound Name
4-((N-benzyl-4-(trifluoromethoxy)phenylsulfonamido)methyl)-N-(cyclopropylmethyl)benzamide
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Structure
Formula
C26H25F3N2O4S
Molecular Weight
518.557
Canonical SMILES
FC(F)(F)Oc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)Cc1ccc(cc1)C(=O)NCC1CC1
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InChI
InChI=1S/C26H25F3N2O4S/c27-26(28,29)35-23-12-14-24(15-13-23)36(33,34)31(17-20-4-2-1-3-5-20)18-21-8-10-22(11-9-21)25(32)30-16-19-6-7-19/h1-5,8-15,19H,6-7,16-18H2,(H,30,32)
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InChIKey
NSLAENFYSKILFC-UHFFFAOYSA-N
Physicochemical Property
logP
5.1161
Rotatable Bonds
10
Heavy Atom Count
36
Polar Areas
75.71
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 44253594
SID: 85288268
ChEMBL ID
CHEMBL1084505
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: PT03433, C-X-C chemokine receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000233 L1.2 Mus musculus (Mouse)  1
1
IC50 = 5580 nM
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   LI
   LO
   TS