General Information of the Compound
Compound ID
CP0090040
Compound Name
4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-N-propan-2-ylpyridin-2-amine
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Structure
Formula
C13H22N4
Molecular Weight
234.347
Canonical SMILES
CN[C@@H]1CCN(C1)c1ccnc(NC(C)C)c1
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InChI
InChI=1S/C13H22N4/c1-10(2)16-13-8-12(4-6-15-13)17-7-5-11(9-17)14-3/h4,6,8,10-11,14H,5,7,9H2,1-3H3,(H,15,16)/t11-/m1/s1
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InChIKey
BVMYJSFGALTWOF-LLVKDONJSA-N
Physicochemical Property
logP
1.7
Rotatable Bonds
4
Heavy Atom Count
17
Polar Areas
40.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 44547127
SID: 87230031
ChEMBL ID
CHEMBL3354816
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: PT01711, Histamine H4 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000074 SK-N-MC Homo sapiens (Human)  2
1
EC50 = 3162 nM
   TI
   LI
   LO
   TS
2
Kd = 3.162 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 19 nM