General Information of the Compound
Compound ID
CP0389805
Compound Name
(5Z)-5-[(4-hydroxyphenyl)methylidene]-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
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Structure
Formula
C17H13NO4S
Molecular Weight
327.361
Canonical SMILES
COc1ccc(cc1)N1C(=S)O\C(=C/c2ccc(O)cc2)C1=O
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InChI
InChI=1S/C17H13NO4S/c1-21-14-8-4-12(5-9-14)18-16(20)15(22-17(18)23)10-11-2-6-13(19)7-3-11/h2-10,19H,1H3/b15-10-
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InChIKey
HIARYVBUAJHLLG-GDNBJRDFSA-N
Physicochemical Property
logP
3.09
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
59
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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).

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PubChem ID
CID: 70687586
ChEMBL ID
CHEMBL2018246
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 = 121 nM
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