General Information of the Compound
Compound ID
CP0403703
Compound Name
US9862730, Example 153
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Structure
Formula
C20H13F3N4O2S2
Molecular Weight
462.478
Canonical SMILES
CSc1nn2cc(nc2s1)-c1nc2ccc(OCc3ccc(cc3)C(F)(F)F)cc2o1
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InChI
InChI=1S/C20H13F3N4O2S2/c1-30-19-26-27-9-15(25-18(27)31-19)17-24-14-7-6-13(8-16(14)29-17)28-10-11-2-4-12(5-3-11)20(21,22)23/h2-9H,10H2,1H3
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InChIKey
SSFCHPZVZMKFIH-UHFFFAOYSA-N
Physicochemical Property
logP
5.9187
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
65.45
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
31

"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: 118068499
ChEMBL ID
CHEMBL3732661
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 = 345.3 nM
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