General Information of the Compound
Compound ID
CP0400192
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(6-chloropyridin-3-yl)-1,3-oxazolidine-2,4-dione
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Structure
Formula
C15H8BrClN2O4
Molecular Weight
395.596
Canonical SMILES
Oc1ccc(\C=C2/OC(=O)N(C2=O)c2ccc(Cl)nc2)cc1Br
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InChI
InChI=1S/C15H8BrClN2O4/c16-10-5-8(1-3-11(10)20)6-12-14(21)19(15(22)23-12)9-2-4-13(17)18-7-9/h1-7,20H/b12-6-
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InChIKey
OZVSBOPJUNGMSQ-SDQBBNPISA-N
Physicochemical Property
logP
3.7274
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
79.73
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: 70687585
ChEMBL ID
CHEMBL2018241
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 = 20 nM
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