General Information of the Compound
Compound ID
CP0428243
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-[4-(morpholine-4-carbonyl)phenyl]-1,3-oxazolidine-2,4-dione
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Structure
Formula
C21H17BrN2O6
Molecular Weight
473.279
Canonical SMILES
Oc1ccc(\C=C2/OC(=O)N(C2=O)c2ccc(cc2)C(=O)N2CCOCC2)cc1Br
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InChI
InChI=1S/C21H17BrN2O6/c22-16-11-13(1-6-17(16)25)12-18-20(27)24(21(28)30-18)15-4-2-14(3-5-15)19(26)23-7-9-29-10-8-23/h1-6,11-12,25H,7-10H2/b18-12-
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InChIKey
RVAHSMOQAWFFLV-PDGQHHTCSA-N
Physicochemical Property
logP
3.1514
Rotatable Bonds
3
Heavy Atom Count
30
Polar Areas
96.38
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
30

"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: 70683339
ChEMBL ID
CHEMBL2018229
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 = 300 nM
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