General Information of the Compound
Compound ID
CP0453280
Compound Name
VUF4904
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Structure
Formula
C11H21N3
Molecular Weight
195.31
Canonical SMILES
CC(C)NCCCCCc1cnc[nH]1
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InChI
InChI=1S/C11H21N3/c1-10(2)13-7-5-3-4-6-11-8-12-9-14-11/h8-10,13H,3-7H2,1-2H3,(H,12,14)
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InChIKey
ZXIIHOHNYIUMNQ-UHFFFAOYSA-N
Physicochemical Property
logP
2.1205
Rotatable Bonds
7
Heavy Atom Count
14
Polar Areas
40.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
14

"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: 11672850
SID: 16776705
ChEMBL ID
CHEMBL206451
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
CL000074 SK-N-MC Homo sapiens (Human)  2
1
IC50 = 39.81 nM
   TI
   LI
   LO
   TS
2
Ki = 12.59 nM
   TI
   LI
   LO
   TS
Protein ID: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  1
1
Ki = 125.89 nM
   TI
   LI
   LO
   TS