General Information of the Compound
Compound ID
CP0093367
Compound Name
1-[(2-chlorophenyl)methylsulfanyl]-5-fluoro-3-oxo-2H-isoquinoline-4-carbonitrile
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Structure
Formula
C17H10ClFN2OS
Molecular Weight
344.798
Canonical SMILES
Fc1cccc2c(SCc3ccccc3Cl)[nH]c(=O)c(C#N)c12
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InChI
InChI=1S/C17H10ClFN2OS/c18-13-6-2-1-4-10(13)9-23-17-11-5-3-7-14(19)15(11)12(8-20)16(22)21-17/h1-7H,9H2,(H,21,22)
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InChIKey
FZQXVIQWSCXTBS-UHFFFAOYSA-N
Physicochemical Property
logP
4.48458
Rotatable Bonds
3
Heavy Atom Count
23
Polar Areas
56.65
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
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: 57401482
ChEMBL ID
CHEMBL1911703
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: PT01107, 11-beta-hydroxysteroid dehydrogenase 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 8 nM
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