General Information of the Compound
Compound ID
CP0955838
Compound Name
5-(1H-imidazol-4-yl)pentan-1-amine dihydrobromide
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Structure
Formula
C8H17Br2N3
Molecular Weight
315.053
Canonical SMILES
Br.Br.NCCCCCc1c[nH]cn1
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InChI
InChI=1S/C8H15N3.2BrH/c9-5-3-1-2-4-8-6-10-7-11-8;;/h6-7H,1-5,9H2,(H,10,11);2*1H
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InChIKey
QSDXAAWBBPWGEL-UHFFFAOYSA-N
Physicochemical Property
logP
2.237
Rotatable Bonds
5
Heavy Atom Count
13
Polar Areas
54.7
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
13

"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: 53439849
ChEMBL ID
CHEMBL4644353
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
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 37.15 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
Ki = 630.96 nM
   TI
   LI
   LO
   TS