General Information of the Compound
Compound ID
CP0389800
Compound Name
(5Z)-5-[(3-bromo-4-hydroxyphenyl)methylidene]-3-(4-methylphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one
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Structure
Formula
C17H12BrNO3S
Molecular Weight
390.258
Canonical SMILES
Cc1ccc(cc1)N1C(=S)O\C(=C/c2ccc(O)c(Br)c2)C1=O
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InChI
InChI=1S/C17H12BrNO3S/c1-10-2-5-12(6-3-10)19-16(21)15(22-17(19)23)9-11-4-7-14(20)13(18)8-11/h2-9,20H,1H3/b15-9-
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InChIKey
QZDVKXQCTOUPLV-DHDCSXOGSA-N
Physicochemical Property
logP
4.15232
Rotatable Bonds
2
Heavy Atom Count
23
Polar Areas
49.77
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
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: 70687577
ChEMBL ID
CHEMBL2018141
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 = 2 nM
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