General Information of the Compound
Compound ID
CP0545174
Compound Name
US10047103, 87
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Structure
Formula
C19H17N5O4S2
Molecular Weight
443.51
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3nc(N)sc3C)cc(OC)cc2o1
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InChI
InChI=1S/C19H17N5O4S2/c1-9-13(21-17(20)29-9)8-27-14-4-10(25-2)5-15-11(14)6-16(28-15)12-7-24-18(22-12)30-19(23-24)26-3/h4-7H,8H2,1-3H3,(H2,20,21)
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InChIKey
UUDBZRMHMRVHLK-UHFFFAOYSA-N
Physicochemical Property
logP
4.14732
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
109.93
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
11
Complexity
30

"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: 72189643
ChEMBL ID
CHEMBL3718893
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 = 24 nM
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