General Information of the Compound
Compound ID
CP0400188
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[6-(dimethylamino)pyridin-3-yl]-1,3-oxazolidine-2,4-dione
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Structure
Formula
C17H14BrN3O4
Molecular Weight
404.22
Canonical SMILES
CN(C)c1ccc(cn1)N1C(=O)O\C(=C/c2ccc(O)c(Br)c2)C1=O
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InChI
InChI=1S/C17H14BrN3O4/c1-20(2)15-6-4-11(9-19-15)21-16(23)14(25-17(21)24)8-10-3-5-13(22)12(18)7-10/h3-9,22H,1-2H3/b14-8-
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InChIKey
OZGWQOQSRBPNOH-ZSOIEALJSA-N
Physicochemical Property
logP
3.14
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
82.97
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 70681252
ChEMBL ID
CHEMBL2018242
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 = 4 nM
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