General Information of the Compound
Compound ID
CP0247833
Compound Name
5-Chloro-N-{[(5S)-3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide
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Structure
Formula
C19H19ClFN3O3S2
Molecular Weight
455.964
Canonical SMILES
Fc1cc(ccc1N1CCSCC1)N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
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InChI
InChI=1S/C19H19ClFN3O3S2/c20-17-4-3-16(29-17)18(25)22-10-13-11-24(19(26)27-13)12-1-2-15(14(21)9-12)23-5-7-28-8-6-23/h1-4,9,13H,5-8,10-11H2,(H,22,25)/t13-/m0/s1
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InChIKey
UDUYCVOUOVCOFL-ZDUSSCGKSA-N
Physicochemical Property
logP
3.849
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 10161422
SID: 15154581
ChEMBL ID
CHEMBL194810
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 = 179 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 12.9 nM
2 IC50 = 13.5 nM
3 IC50 = 13.7 nM
4 IC50 = 14.7 nM
5 IC50 = 15 nM
6 IC50 = 15.2 nM
7 IC50 = 16.1 nM
8 IC50 = 17.2 nM
9 IC50 = 17.4 nM
10 IC50 = 17.7 nM
11 IC50 = 17.9 nM
12 IC50 = 90 nM
13 Kd = 33.12 nM