General Information of the Compound
Compound ID
CP0483450
Compound Name
1-(2,3-dichlorophenyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]tetrazol-5-amine
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Structure
Formula
C15H10Cl2F3N5O
Molecular Weight
404.179
Canonical SMILES
FC(F)(F)Oc1ccccc1CNc1nnnn1-c1cccc(Cl)c1Cl
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InChI
InChI=1S/C15H10Cl2F3N5O/c16-10-5-3-6-11(13(10)17)25-14(22-23-24-25)21-8-9-4-1-2-7-12(9)26-15(18,19)20/h1-7H,8H2,(H,21,22,24)
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InChIKey
PGUHNDPJPRZDDV-UHFFFAOYSA-N
Physicochemical Property
logP
4.4798
Rotatable Bonds
5
Heavy Atom Count
26
Polar Areas
64.86
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
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: 54584620
ChEMBL ID
CHEMBL1778110
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
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 74.13 nM
   TI
   LI
   LO
   TS
Protein ID: PT03917, P2X purinoceptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 186.21 nM
   TI
   LI
   LO
   TS