General Information of the Compound
Compound ID
CP0486528
Compound Name
US10047103, 37
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Structure
Formula
C26H20N4O6S2
Molecular Weight
548.602
Canonical SMILES
COC(=O)c1ccc(cc1)-c1nc(COc2cc(OC)cc3oc(cc23)-c2cn3nc(OC)sc3n2)cs1
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InChI
InChI=1S/C26H20N4O6S2/c1-32-17-8-20(35-12-16-13-37-23(27-16)14-4-6-15(7-5-14)24(31)33-2)18-10-22(36-21(18)9-17)19-11-30-25(28-19)38-26(29-30)34-3/h4-11,13H,12H2,1-3H3
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InChIKey
AXFCRSNHZKDBDB-UHFFFAOYSA-N
Physicochemical Property
logP
5.7103
Rotatable Bonds
8
Heavy Atom Count
38
Polar Areas
110.21
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: 72188744
ChEMBL ID
CHEMBL3717638
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 = 0.45 nM
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