General Information of the Compound
Compound ID
CP0106631
Compound Name
2-Chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)-1,3-thiazole-5-carboxamide
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Structure
Formula
C18H17ClN4O5S
Molecular Weight
436.877
Canonical SMILES
Clc1ncc(s1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
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InChI
InChI=1S/C18H17ClN4O5S/c19-17-21-8-14(29-17)16(25)20-7-13-9-23(18(26)28-13)12-3-1-11(2-4-12)22-5-6-27-10-15(22)24/h1-4,8,13H,5-7,9-10H2,(H,20,25)/t13-/m0/s1
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InChIKey
ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Physicochemical Property
logP
1.9149
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
101.07
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 11618984
SID: 16721908
ChEMBL ID
CHEMBL370176
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 = 191.5 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 105 nM
2 IC50 = 140 nM
3 IC50 = 152 nM
4 IC50 = 155 nM
5 IC50 = 160 nM
6 IC50 = 167 nM
7 IC50 = 173 nM
8 IC50 = 175 nM
9 IC50 = 186 nM
10 IC50 = 189 nM
11 IC50 = 290 nM