General Information of the Compound
Compound ID
CP0468440
Compound Name
US8796297, 8
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Structure
Formula
C8H15N5
Molecular Weight
181.243
Canonical SMILES
CN(CCCN)c1ccnc(N)n1
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InChI
InChI=1S/C8H15N5/c1-13(6-2-4-9)7-3-5-11-8(10)12-7/h3,5H,2,4,6,9H2,1H3,(H2,10,11,12)
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InChIKey
YRFPUFORQQMIOC-UHFFFAOYSA-N
Physicochemical Property
logP
-0.1562
Rotatable Bonds
4
Heavy Atom Count
13
Polar Areas
81.06
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
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: 49856816
SID: 104229932
ChEMBL ID
CHEMBL3694828
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: PT01173, Histamine H3 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 195 nM
   TI
   LI
   LO
   TS
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 = 316 nM
   TI
   LI
   LO
   TS