General Information of the Compound
Compound ID
CP0548163
Compound Name
sodium;5-[[5-bromo-4-[(4-bromonaphthalen-1-yl)methyl]-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,3-triaza-4-azanidacyclopenta-2,5-diene
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Structure
Formula
C15H10Br2N7NaS
Molecular Weight
503.159
Canonical SMILES
[Na+].Brc1nnc(SCc2nnn[n-]2)n1Cc1ccc(Br)c2ccccc12
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InChI
InChI=1S/C15H10Br2N7S.Na/c16-12-6-5-9(10-3-1-2-4-11(10)12)7-24-14(17)20-21-15(24)25-8-13-18-22-23-19-13;/h1-6H,7-8H2;/q-1;+1
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InChIKey
VANQDVBFKXYNCA-UHFFFAOYSA-N
Physicochemical Property
logP
0.4431
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
83.48
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
7
Complexity
26

"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: 155558289
ChEMBL ID
CHEMBL4560122
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 = 3240 nM
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