General Information of the Compound
Compound ID
CP0116768
Compound Name
N-[[5-(3,5-difluorophenyl)sulfonylpyridin-2-yl]methyl]furo[2,3-c]pyridine-2-carboxamide
    Show/Hide
Structure
Formula
C20H13F2N3O4S
Molecular Weight
429.404
Canonical SMILES
Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(CNC(=O)c2cc3ccncc3o2)nc1
    Show/Hide
InChI
InChI=1S/C20H13F2N3O4S/c21-13-6-14(22)8-17(7-13)30(27,28)16-2-1-15(24-10-16)9-25-20(26)18-5-12-3-4-23-11-19(12)29-18/h1-8,10-11H,9H2,(H,25,26)
    Show/Hide
InChIKey
GUOKRDAMSCOAIA-UHFFFAOYSA-N
Physicochemical Property
logP
3.2638
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
102.16
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 71728054
ChEMBL ID
CHEMBL3394734
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: PT01903, Nicotinamide phosphoribosyltransferase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000072 A2780 Homo sapiens (Human)  1
1
IC50 = 6 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 5.6 nM