General Information of the Compound
Compound ID
CP0408883
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(6-methylpyridin-3-yl)-1,3-oxazolidine-2,4-dione
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Structure
Formula
C16H11BrN2O4
Molecular Weight
375.178
Canonical SMILES
Cc1ccc(cn1)N1C(=O)O\C(=C/c2ccc(O)c(Br)c2)C1=O
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InChI
InChI=1S/C16H11BrN2O4/c1-9-2-4-11(8-18-9)19-15(21)14(23-16(19)22)7-10-3-5-13(20)12(17)6-10/h2-8,20H,1H3/b14-7-
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InChIKey
XUSSVFVUVAQQQW-AUWJEWJLSA-N
Physicochemical Property
logP
3.38242
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: 70685444
ChEMBL ID
CHEMBL2018239
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 = 67 nM
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