General Information of the Compound
Compound ID
CP0474450
Compound Name
US10047103, 284
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Structure
Formula
C29H26ClN7O3S
Molecular Weight
588.093
Canonical SMILES
COc1cc(OCc2csc(n2)N2CCN(CC2)c2cccc(Cl)n2)c2cc(oc2c1)-c1cn2nc(C)ccc2n1
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InChI
InChI=1S/C29H26ClN7O3S/c1-18-6-7-28-32-22(15-37(28)34-18)25-14-21-23(12-20(38-2)13-24(21)40-25)39-16-19-17-41-29(31-19)36-10-8-35(9-11-36)27-5-3-4-26(30)33-27/h3-7,12-15,17H,8-11,16H2,1-2H3
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InChIKey
WZSSWNZCWWESIJ-UHFFFAOYSA-N
Physicochemical Property
logP
5.87002
Rotatable Bonds
7
Heavy Atom Count
41
Polar Areas
94.05
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
11
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: 117981569
ChEMBL ID
CHEMBL3717364
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
EC50 = 1.1 nM
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