General Information of the Compound
Compound ID
CP0385566
Compound Name
US9862730, Example 358
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Structure
Formula
C29H22F3N3O5S
Molecular Weight
581.572
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4cccc(c4)C(F)(F)F)c3)cc(OC)cc2o1
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InChI
InChI=1S/C29H22F3N3O5S/c1-36-21-11-24(22-13-26(40-25(22)12-21)23-14-35-27(33-23)41-28(34-35)37-2)39-16-18-6-4-8-20(10-18)38-15-17-5-3-7-19(9-17)29(30,31)32/h3-14H,15-16H2,1-2H3
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InChIKey
NXJRNLXFFABWQC-UHFFFAOYSA-N
Physicochemical Property
logP
7.398
Rotatable Bonds
9
Heavy Atom Count
41
Polar Areas
80.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
41

"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: 118068703
ChEMBL ID
CHEMBL3727965
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 = 2.54 nM
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