General Information of the Compound
Compound ID
CP0391640
Compound Name
US9862730, Example 341
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Structure
Formula
C26H23FN4O5S
Molecular Weight
522.558
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OC[C@H]3CCCN3C(=O)c3ccc(F)cc3)cc(OC)cc2o1
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InChI
InChI=1S/C26H23FN4O5S/c1-33-18-10-21(35-14-17-4-3-9-30(17)24(32)15-5-7-16(27)8-6-15)19-12-23(36-22(19)11-18)20-13-31-25(28-20)37-26(29-31)34-2/h5-8,10-13,17H,3-4,9,14H2,1-2H3/t17-/m1/s1
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InChIKey
FBXZZGNLWOKPHW-QGZVFWFLSA-N
Physicochemical Property
logP
5.0439
Rotatable Bonds
7
Heavy Atom Count
37
Polar Areas
91.33
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
37

"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: 118068679
ChEMBL ID
CHEMBL3730239
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 = 22 nM
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