General Information of the Compound
Compound ID
CP0148493
Compound Name
(4-fluoro-3-hydroxyphenyl)-(6-hydroxy-1,3-benzothiazol-2-yl)methanone
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Structure
Formula
C14H8FNO3S
Molecular Weight
289.287
Canonical SMILES
Oc1ccc2nc(sc2c1)C(=O)c1ccc(F)c(O)c1
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InChI
InChI=1S/C14H8FNO3S/c15-9-3-1-7(5-11(9)18)13(19)14-16-10-4-2-8(17)6-12(10)20-14/h1-6,17-18H
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InChIKey
RIYCHKQKHFIRTQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.0776
Rotatable Bonds
2
Heavy Atom Count
20
Polar Areas
70.42
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
20

"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: 56929249
SID: 135628039
ChEMBL ID
CHEMBL2170750
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: PT01498, 17-beta-hydroxysteroid dehydrogenase type 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000078 T-47D Homo sapiens (Human)  1
1
IC50 = 11 nM
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