General Information of the Compound
Compound ID
CP0429154
Compound Name
US10047103, 310
    Show/Hide
Structure
Formula
C29H27N5O5S2
Molecular Weight
589.699
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3csc(n3)-c3ccc(cc3)C(=O)N(C)C(C)C)cc(OC)cc2o1
    Show/Hide
InChI
InChI=1S/C29H27N5O5S2/c1-16(2)33(3)27(35)18-8-6-17(7-9-18)26-30-19(15-40-26)14-38-23-10-20(36-4)11-24-21(23)12-25(39-24)22-13-34-28(31-22)41-29(32-34)37-5/h6-13,15-16H,14H2,1-5H3
    Show/Hide
InChIKey
OVZKCHVQBBNAQT-UHFFFAOYSA-N
Physicochemical Property
logP
6.4041
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
104.22
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
Complexity
41

"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: 117981590
ChEMBL ID
CHEMBL3715035
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 = 0.53 nM
   TI
   LI
   LO
   TS