General Information of the Compound
Compound ID
CP0504035
Compound Name
N-(cyclopropylmethyl)-4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
    Show/Hide
Structure
Formula
C25H27N3O4S
Molecular Weight
465.575
Canonical SMILES
COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)C(=O)NCC1CC1)Cc1cccnc1
    Show/Hide
InChI
InChI=1S/C25H27N3O4S/c1-32-23-10-12-24(13-11-23)33(30,31)28(18-21-3-2-14-26-15-21)17-20-6-8-22(9-7-20)25(29)27-16-19-4-5-19/h2-3,6-15,19H,4-5,16-18H2,1H3,(H,27,29)
    Show/Hide
InChIKey
MMCUBQLRRCPHDN-UHFFFAOYSA-N
Physicochemical Property
logP
3.6211
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
88.6
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46891223
ChEMBL ID
CHEMBL1085998
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 = 1152 nM
   TI
   LI
   LO
   TS