General Information of the Compound
Compound ID
CP0486518
Compound Name
US10047103, 81
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Structure
Formula
C25H20N4O6S3
Molecular Weight
568.658
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3csc(n3)-c3ccc(cc3)S(C)(=O)=O)cc(OC)cc2o1
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InChI
InChI=1S/C25H20N4O6S3/c1-32-16-8-20(34-12-15-13-36-23(26-15)14-4-6-17(7-5-14)38(3,30)31)18-10-22(35-21(18)9-16)19-11-29-24(27-19)37-25(28-29)33-2/h4-11,13H,12H2,1-3H3
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InChIKey
AUHROPMDFWDFRD-UHFFFAOYSA-N
Physicochemical Property
logP
5.3272
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
118.05
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
12
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).

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PubChem ID
CID: 117981423
ChEMBL ID
CHEMBL3715516
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 = 0.85 nM
   TI
   LI
   LO
   TS
2
IC50 = 0.8 nM
   TI
   LI
   LO
   TS