General Information of the Compound
Compound ID
CP0486562
Compound Name
US10047103, 180
    Show/Hide
Structure
Formula
C29H23FN6O4S2
Molecular Weight
602.673
Canonical SMILES
CCN(CCC#N)C(=O)c1ccc(cc1)-c1nc(COc2cc(F)cc3oc(cc23)-c2cn3nc(OC)sc3n2)cs1
    Show/Hide
InChI
InChI=1S/C29H23FN6O4S2/c1-3-35(10-4-9-31)27(37)18-7-5-17(6-8-18)26-32-20(16-41-26)15-39-23-11-19(30)12-24-21(23)13-25(40-24)22-14-36-28(33-22)42-29(34-36)38-2/h5-8,11-14,16H,3-4,10,15H2,1-2H3
    Show/Hide
InChIKey
POMDUOSOHRCLGK-UHFFFAOYSA-N
Physicochemical Property
logP
6.42998
Rotatable Bonds
10
Heavy Atom Count
42
Polar Areas
118.78
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
42

"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: 89879340
ChEMBL ID
CHEMBL3715502
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)  1
1
EC50 = 0.47 nM
   TI
   LI
   LO
   TS