General Information of the Compound
Compound ID
CP0397905
Compound Name
(5Z)-5-[(3,5-difluoro-4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
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Structure
Formula
C17H11F2NO4S
Molecular Weight
363.341
Canonical SMILES
COc1ccc(cc1)N1C(=S)O\C(=C/c2cc(F)c(O)c(F)c2)C1=O
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InChI
InChI=1S/C17H11F2NO4S/c1-23-11-4-2-10(3-5-11)20-16(22)14(24-17(20)25)8-9-6-12(18)15(21)13(19)7-9/h2-8,21H,1H3/b14-8-
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InChIKey
KDPUCPTUTQIUCA-ZSOIEALJSA-N
Physicochemical Property
logP
3.3682
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
59
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: 70693839
ChEMBL ID
CHEMBL2018253
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 = 5 nM
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