General Information of the Compound
Compound ID
CP0451339
Compound Name
US9422293, 367
    Show/Hide
Structure
Formula
C25H25F6N5OS
Molecular Weight
557.564
Canonical SMILES
CC(O)CSc1nc2CCN(CCc2c(Nc2ccc(cc2C)C(F)(F)F)n1)c1ncccc1C(F)(F)F
    Show/Hide
InChI
InChI=1S/C25H25F6N5OS/c1-14-12-16(24(26,27)28)5-6-19(14)33-21-17-7-10-36(22-18(25(29,30)31)4-3-9-32-22)11-8-20(17)34-23(35-21)38-13-15(2)37/h3-6,9,12,15,37H,7-8,10-11,13H2,1-2H3,(H,33,34,35)
    Show/Hide
InChIKey
VGJPTLZLDPEKGS-UHFFFAOYSA-N
Physicochemical Property
logP
6.03932
Rotatable Bonds
6
Heavy Atom Count
38
Polar Areas
74.17
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
38

"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: 58972698
ChEMBL ID
CHEMBL3932609
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: PT02183, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 1300 nM
   TI
   LI
   LO
   TS
Protein ID: PT01914, Transient receptor potential cation channel subfamily V member 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 6670 nM
   TI
   LI
   LO
   TS