General Information of the Compound
Compound ID
CP0106638
Compound Name
5-Chloro-N-({(5R)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-sulfonamide
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Structure
Formula
C18H18ClN3O6S2
Molecular Weight
471.944
Canonical SMILES
Clc1ccc(s1)S(=O)(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
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InChI
InChI=1S/C18H18ClN3O6S2/c19-15-5-6-17(29-15)30(25,26)20-9-14-10-22(18(24)28-14)13-3-1-12(2-4-13)21-7-8-27-11-16(21)23/h1-6,14,20H,7-11H2/t14-/m0/s1
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InChIKey
CJUFNXYJEONNDC-AWEZNQCLSA-N
Physicochemical Property
logP
2.0684
Rotatable Bonds
6
Heavy Atom Count
30
Polar Areas
105.25
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 11619782
SID: 16722693
ChEMBL ID
CHEMBL194889
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 = 177.95 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 397 nM
2 IC50 = 411 nM
3 IC50 = 415 nM
4 IC50 = 425 nM
5 IC50 = 440 nM
6 IC50 = 449 nM
7 IC50 = 471 nM
8 IC50 = 483 nM
9 IC50 = 502 nM
10 IC50 = 508 nM
11 IC50 = 514 nM
12 IC50 = 517 nM
13 IC50 = 1200 nM