General Information of the Compound
Compound ID
CP0148492
Compound Name
2,6-difluoro-3-hydroxy-N-(6-hydroxy-1,3-benzothiazol-2-yl)benzamide
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Structure
Formula
C14H8F2N2O3S
Molecular Weight
322.292
Canonical SMILES
Oc1ccc2nc(NC(=O)c3c(F)ccc(O)c3F)sc2c1
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InChI
InChI=1S/C14H8F2N2O3S/c15-7-2-4-9(20)12(16)11(7)13(21)18-14-17-8-3-1-6(19)5-10(8)22-14/h1-5,19-20H,(H,17,18,21)
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InChIKey
WAIPUKHVRXNDDF-UHFFFAOYSA-N
Physicochemical Property
logP
3.238
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
82.45
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 56929159
SID: 135627934
ChEMBL ID
CHEMBL2170747
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 = 37 nM
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