General Information of the Compound
Compound ID
CP0407508
Compound Name
US9862730, Example 16
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Structure
Formula
C14H11N3O2S2
Molecular Weight
317.395
Canonical SMILES
COc1ccc2oc(cc2c1)-c1cn2nc(SC)sc2n1
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InChI
InChI=1S/C14H11N3O2S2/c1-18-9-3-4-11-8(5-9)6-12(19-11)10-7-17-13(15-10)21-14(16-17)20-2/h3-7H,1-2H3
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InChIKey
DMDTUQYUPJRAHP-UHFFFAOYSA-N
Physicochemical Property
logP
3.9345
Rotatable Bonds
3
Heavy Atom Count
21
Polar Areas
52.56
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
21

"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: 89881052
ChEMBL ID
CHEMBL3728417
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
IC50 = 368.6 nM
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