General Information of the Compound
Compound ID
CP0483548
Compound Name
ABOB
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Structure
Formula
C6H13N5O
Molecular Weight
171.204
Canonical SMILES
NC(=N)\N=C(/N)N1CCOCC1
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InChI
InChI=1S/C6H13N5O/c7-5(8)10-6(9)11-1-3-12-4-2-11/h1-4H2,(H5,7,8,9,10)
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InChIKey
KJHOZAZQWVKILO-UHFFFAOYSA-N
Physicochemical Property
logP
-1.47323
Rotatable Bonds
0
Heavy Atom Count
12
Polar Areas
100.72
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
2
Complexity
12

"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: 137345967
SID: 15147166
ChEMBL ID
CHEMBL1490434
DrugBank ID
DB13597
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: PT06391, Trace amine-associated receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 10000 nM
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   LI
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   TS