General Information of the Compound
Compound ID
CP0469140
Compound Name
1-[[1-[3-(1H-imidazol-5-yl)propyl]triazol-4-yl]methyl]-4-methylpiperazine
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Structure
Formula
C14H23N7
Molecular Weight
289.387
Canonical SMILES
CN1CCN(Cc2cn(CCCc3cnc[nH]3)nn2)CC1
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InChI
InChI=1S/C14H23N7/c1-19-5-7-20(8-6-19)10-14-11-21(18-17-14)4-2-3-13-9-15-12-16-13/h9,11-12H,2-8,10H2,1H3,(H,15,16)
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InChIKey
MXVSWHVQKWOCDV-UHFFFAOYSA-N
Physicochemical Property
logP
0.3814
Rotatable Bonds
6
Heavy Atom Count
21
Polar Areas
65.87
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
21

"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: 51354297
SID: 121273222
ChEMBL ID
CHEMBL1688943
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: PT01194, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 2691.53 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 15135.61 nM
   TI
   LI
   LO
   TS