General Information of the Compound
Compound ID
CP0403646
Compound Name
US9862730, Example 299
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Structure
Formula
C16H14BrN3O3S
Molecular Weight
408.277
Canonical SMILES
COc1cc(OC(C)C)c2cc(oc2c1)-c1cn2nc(Br)sc2n1
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InChI
InChI=1S/C16H14BrN3O3S/c1-8(2)22-12-4-9(21-3)5-13-10(12)6-14(23-13)11-7-20-16(18-11)24-15(17)19-20/h4-8H,1-3H3
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InChIKey
IYNRPLHTWICKDF-UHFFFAOYSA-N
Physicochemical Property
logP
4.7623
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
61.79
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
24

"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: 118068665
ChEMBL ID
CHEMBL3731060
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 = 78.75 nM
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