General Information of the Compound
Compound ID
CP0432064
Compound Name
1-[[5-bromo-4-[(4-bromonaphthalen-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxypyridin-3-yl)methanesulfonamide
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Structure
Formula
C20H17Br2N5O3S2
Molecular Weight
599.33
Canonical SMILES
COc1ncccc1NS(=O)(=O)CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12
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InChI
InChI=1S/C20H17Br2N5O3S2/c1-30-18-17(7-4-10-23-18)26-32(28,29)12-31-20-25-24-19(22)27(20)11-13-8-9-16(21)15-6-3-2-5-14(13)15/h2-10,26H,11-12H2,1H3
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InChIKey
JOGLPCJDVBIZEW-UHFFFAOYSA-N
Physicochemical Property
logP
4.8997
Rotatable Bonds
8
Heavy Atom Count
32
Polar Areas
99
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
32

"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: 155563560
ChEMBL ID
CHEMBL4573946
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: PT03073, Solute carrier family 22 member 12
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 4050 nM
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