General Information of the Compound
Compound ID
CP0432714
Compound Name
VUF4903
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Synonyms
VUF 4904
VUF-4904
VUF4904
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Structure
Formula
C14H25N3
Molecular Weight
235.375
Canonical SMILES
C(CCNC1CCCCC1)CCc1cnc[nH]1
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InChI
InChI=1S/C14H25N3/c1-3-7-13(8-4-1)16-10-6-2-5-9-14-11-15-12-17-14/h11-13,16H,1-10H2,(H,15,17)
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InChIKey
XFSHNAXXKOSENG-UHFFFAOYSA-N
Physicochemical Property
logP
3.0448
Rotatable Bonds
7
Heavy Atom Count
17
Polar Areas
40.71
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
Complexity
17

"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: 11492393
SID: 16594259
ChEMBL ID
CHEMBL206346
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 = 12.59 nM
   TI
   LI
   LO
   TS
2
Ki = 10 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 = 39.81 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( VUF 4904 )
Drug Name VUF 4904
Target(s)
Histamine H3 receptor (H3R)
Antagonist