General Information of the Compound
Compound ID
CP0055903
Compound Name
5-Bromo-N-({(5S)-2-oxo-3-[4-(3-oxo-4-morpholinyl)phenyl]-1,3-oxazolidin-5-yl}methyl)-2-furamide
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Structure
Formula
C19H18BrN3O6
Molecular Weight
464.272
Canonical SMILES
Brc1ccc(o1)C(=O)NC[C@H]1CN(C(=O)O1)c1ccc(cc1)N1CCOCC1=O
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InChI
InChI=1S/C19H18BrN3O6/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1
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InChIKey
ITNMNPHEONYWAC-AWEZNQCLSA-N
Physicochemical Property
logP
2.1605
Rotatable Bonds
5
Heavy Atom Count
29
Polar Areas
101.32
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: 10161902
SID: 15155066
ChEMBL ID
CHEMBL381866
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 = 13.4 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 2.88 nM
2 IC50 = 3.61 nM
3 IC50 = 3.67 nM
4 IC50 = 3.89 nM
5 IC50 = 3.96 nM
6 IC50 = 4.08 nM
7 IC50 = 4.18 nM
8 IC50 = 4.21 nM
9 IC50 = 4.29 nM
10 IC50 = 4.52 nM
11 IC50 = 4.76 nM
12 IC50 = 4.99 nM
13 IC50 = 26 nM
14 Kd = 18.4 nM