General Information of the Compound
Compound ID
CP0042273
Compound Name
5-Chloro-N-({(5S)-3-[4-(dimethylamino)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide
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Structure
Formula
C17H18ClN3O3S
Molecular Weight
379.869
Canonical SMILES
CN(C)c1ccc(cc1)N1C[C@H](CNC(=O)c2ccc(Cl)s2)OC1=O
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InChI
InChI=1S/C17H18ClN3O3S/c1-20(2)11-3-5-12(6-4-11)21-10-13(24-17(21)23)9-19-16(22)14-7-8-15(18)25-14/h3-8,13H,9-10H2,1-2H3,(H,19,22)/t13-/m0/s1
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InChIKey
SDPNOIGDWTUQEV-ZDUSSCGKSA-N
Physicochemical Property
logP
3.2227
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
61.88
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 11523750
SID: 16625732
ChEMBL ID
CHEMBL198654
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 = 13.9 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.15 nM
2 IC50 = 3.88 nM
3 IC50 = 4.35 nM
4 IC50 = 4.39 nM
5 IC50 = 4.68 nM
6 IC50 = 4.97 nM
7 IC50 = 5.1 nM
8 IC50 = 5.86 nM
9 IC50 = 5.87 nM
10 IC50 = 5.96 nM
11 IC50 = 6.15 nM
12 IC50 = 6.75 nM
13 IC50 = 74 nM
14 Kd = 15.61 nM