General Information of the Compound
Compound ID
CP0055397
Compound Name
6-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)nicotinamide
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Structure
Formula
C20H19ClN4O5
Molecular Weight
430.848
Canonical SMILES
Clc1ccc(cn1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
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InChI
InChI=1S/C20H19ClN4O5/c21-17-6-1-13(9-22-17)19(27)23-10-16-11-25(20(28)30-16)15-4-2-14(3-5-15)24-7-8-29-12-18(24)26/h1-6,9,16H,7-8,10-12H2,(H,23,27)/t16-/m0/s1
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InChIKey
DFCKVMFGLWCSNQ-INIZCTEOSA-N
Physicochemical Property
logP
1.8534
Rotatable Bonds
5
Heavy Atom Count
30
Polar Areas
101.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 11539245
SID: 16641356
ChEMBL ID
CHEMBL436293
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 = 182.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 55.7 nM
2 IC50 = 63.6 nM
3 IC50 = 73.4 nM
4 IC50 = 74.3 nM
5 IC50 = 74.6 nM
6 IC50 = 75.8 nM
7 IC50 = 77.4 nM
8 IC50 = 83.4 nM
9 IC50 = 87 nM
10 IC50 = 87.5 nM
11 IC50 = 90.5 nM
12 IC50 = 94 nM
13 IC50 = 96.1 nM
14 Kd = 53.94 nM