General Information of the Compound
Compound ID
CP0574040
Compound Name
US9862730, Example 316
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Structure
Formula
C29H21F4N3O5S
Molecular Weight
599.562
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4cccc(c4F)C(F)(F)F)c3)cc(OC)cc2o1
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InChI
InChI=1S/C29H21F4N3O5S/c1-37-19-10-23(20-12-25(41-24(20)11-19)22-13-36-27(34-22)42-28(35-36)38-2)40-14-16-5-3-7-18(9-16)39-15-17-6-4-8-21(26(17)30)29(31,32)33/h3-13H,14-15H2,1-2H3
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InChIKey
QFIBUWWIRBCOEQ-UHFFFAOYSA-N
Physicochemical Property
logP
7.5371
Rotatable Bonds
9
Heavy Atom Count
42
Polar Areas
80.25
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
9
Complexity
42

"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: 118068668
ChEMBL ID
CHEMBL3728073
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 = 4.17 nM
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