General Information of the Compound
Compound ID
CP0403647
Compound Name
US9862730, Example 281
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Structure
Formula
C21H14N4O3S
Molecular Weight
402.435
Canonical SMILES
COc1nn2cc(nc2s1)-c1cc2c(OCc3cccc(c3)C#N)cccc2o1
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InChI
InChI=1S/C21H14N4O3S/c1-26-21-24-25-11-16(23-20(25)29-21)19-9-15-17(6-3-7-18(15)28-19)27-12-14-5-2-4-13(8-14)10-22/h2-9,11H,12H2,1H3
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InChIKey
LBDBEUILTYBCRL-UHFFFAOYSA-N
Physicochemical Property
logP
4.66328
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
85.58
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 118070648
ChEMBL ID
CHEMBL3732993
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 = 1344 nM
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