General Information of the Compound
Compound ID
CP0486520
Compound Name
US10047103, 76
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Structure
Formula
C28H24N4O6S2
Molecular Weight
576.656
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3nc(sc3C)-c3cccc(COC(C)=O)c3)cc(OC)cc2o1
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InChI
InChI=1S/C28H24N4O6S2/c1-15-22(29-26(39-15)18-7-5-6-17(8-18)13-36-16(2)33)14-37-23-9-19(34-3)10-24-20(23)11-25(38-24)21-12-32-27(30-21)40-28(31-32)35-4/h5-12H,13-14H2,1-4H3
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InChIKey
LXQOUJRFZDCBGW-UHFFFAOYSA-N
Physicochemical Property
logP
6.29522
Rotatable Bonds
9
Heavy Atom Count
40
Polar Areas
110.21
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
12
Complexity
40

"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: 117981418
ChEMBL ID
CHEMBL3715612
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 = 0.42 nM
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