General Information of the Compound
Compound ID
CP0397904
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-fluorophenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
    Show/Hide
Structure
Formula
C16H9BrFNO3S
Molecular Weight
394.221
Canonical SMILES
Oc1ccc(\C=C2/OC(=S)N(C2=O)c2ccc(F)cc2)cc1Br
    Show/Hide
InChI
InChI=1S/C16H9BrFNO3S/c17-12-7-9(1-6-13(12)20)8-14-15(21)19(16(23)22-14)11-4-2-10(18)3-5-11/h1-8,20H/b14-8-
    Show/Hide
InChIKey
NWXDMACOVSQXDX-ZSOIEALJSA-N
Physicochemical Property
logP
3.983
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
23

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 70687576
ChEMBL ID
CHEMBL2018139
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: PT03321, 17-beta-hydroxysteroid dehydrogenase type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 2 nM
   TI
   LI
   LO
   TS