General Information of the Compound
Compound ID
CP0407586
Compound Name
US10047103, 291
    Show/Hide
Structure
Formula
C29H23F2N5O5S2
Molecular Weight
623.663
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3csc(n3)-c3ccc(cc3)C(=O)N3CCC(F)(F)C3)cc(OC)cc2o1
    Show/Hide
InChI
InChI=1S/C29H23F2N5O5S2/c1-38-19-9-22(20-11-24(41-23(20)10-19)21-12-36-27(33-21)43-28(34-36)39-2)40-13-18-14-42-25(32-18)16-3-5-17(6-4-16)26(37)35-8-7-29(30,31)15-35/h3-6,9-12,14H,7-8,13,15H2,1-2H3
    Show/Hide
InChIKey
XQUTZSHQACHTQI-UHFFFAOYSA-N
Physicochemical Property
logP
6.4049
Rotatable Bonds
8
Heavy Atom Count
43
Polar Areas
104.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
43

"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: 117981575
ChEMBL ID
CHEMBL3716064
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: PT04808, Proteinase-activated receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 0.65 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.6 nM
   TI
   LI
   LO
   TS