General Information of the Compound
Compound ID
CP0675737
Compound Name
5-chloro-N-[2-[[4-(2-oxopyrazin-1-yl)phenyl]sulfamoyl]ethyl]thiophene-2-carboxamide
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Structure
Formula
C17H15ClN4O4S2
Molecular Weight
438.918
Canonical SMILES
O=C(NCCS(=O)(=O)Nc1ccc(-n2ccncc2=O)cc1)c1ccc(Cl)s1
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InChI
InChI=1S/C17H15ClN4O4S2/c18-15-6-5-14(27-15)17(24)20-8-10-28(25,26)21-12-1-3-13(4-2-12)22-9-7-19-11-16(22)23/h1-7,9,11,21H,8,10H2,(H,20,24)
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InChIKey
YSWODTNWYVODPG-UHFFFAOYSA-N
Physicochemical Property
logP
2.1191
Rotatable Bonds
7
Heavy Atom Count
28
Polar Areas
110.16
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
28

"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: 134154940
ChEMBL ID
CHEMBL3959350
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: PT00868, Coagulation factor X
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Kd = 55.17 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 26.7 nM
2 IC50 = 29.7 nM
3 IC50 = 29.9 nM
4 IC50 = 30 nM
5 IC50 = 31.2 nM
6 IC50 = 32.2 nM
7 IC50 = 32.9 nM
8 IC50 = 34.2 nM
9 IC50 = 38.5 nM
10 IC50 = 47.5 nM
11 Kd = 37.93 nM