General Information of the Compound
Compound ID
CP0164688
Compound Name
1-benzyl-5-(2,3-dichlorophenyl)tetrazole
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Structure
Formula
C14H10Cl2N4
Molecular Weight
305.168
Canonical SMILES
Clc1cccc(-c2nnnn2Cc2ccccc2)c1Cl
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InChI
InChI=1S/C14H10Cl2N4/c15-12-8-4-7-11(13(12)16)14-17-18-19-20(14)9-10-5-2-1-3-6-10/h1-8H,9H2
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InChIKey
LLHYVOKTJUIONG-UHFFFAOYSA-N
Physicochemical Property
logP
3.6952
Rotatable Bonds
3
Heavy Atom Count
20
Polar Areas
43.6
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
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: 11515022
SID: 16616990
ChEMBL ID
CHEMBL208560
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: PT01449, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 39.81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 39.81 nM
Protein ID: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000094 1321N1 Homo sapiens (Human)  1
1
IC50 = 79.43 nM
   TI
   LI
   LO
   TS