General Information of the Compound
Compound ID
CP0548861
Compound Name
US9862730, Example 359
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Structure
Formula
C31H29N3O6S
Molecular Weight
571.655
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(OCc4ccc(OC)c(C)c4C)c3)cc(OC)cc2o1
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InChI
InChI=1S/C31H29N3O6S/c1-18-19(2)26(36-4)10-9-21(18)17-38-22-8-6-7-20(11-22)16-39-27-12-23(35-3)13-28-24(27)14-29(40-28)25-15-34-30(32-25)41-31(33-34)37-5/h6-15H,16-17H2,1-5H3
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InChIKey
MQJOQQVGTKOVCP-UHFFFAOYSA-N
Physicochemical Property
logP
7.00464
Rotatable Bonds
10
Heavy Atom Count
41
Polar Areas
89.48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
10
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: 118068681
ChEMBL ID
CHEMBL3729386
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 = 5.49 nM
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