General Information of the Compound
Compound ID
CP0389809
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-oxazolidin-4-one
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Structure
Formula
C16H10BrNO3S
Molecular Weight
376.231
Canonical SMILES
Oc1ccc(\C=C2/OC(=S)N(C2=O)c2ccccc2)cc1Br
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InChI
InChI=1S/C16H10BrNO3S/c17-12-8-10(6-7-13(12)19)9-14-15(20)18(16(22)21-14)11-4-2-1-3-5-11/h1-9,19H/b14-9-
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InChIKey
RGSCOOLGNSNAHB-ZROIWOOFSA-N
Physicochemical Property
logP
3.8439
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 70691772
ChEMBL ID
CHEMBL2018135
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 = 6 nM
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