General Information of the Compound
Compound ID
CP0052696
Compound Name
N-cyclopentyl-4-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyridin-2-amine
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Structure
Formula
C15H24N4
Molecular Weight
260.385
Canonical SMILES
CN[C@H]1CCN(C1)c1ccnc(NC2CCCC2)c1
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InChI
InChI=1S/C15H24N4/c1-16-13-7-9-19(11-13)14-6-8-17-15(10-14)18-12-4-2-3-5-12/h6,8,10,12-13,16H,2-5,7,9,11H2,1H3,(H,17,18)/t13-/m0/s1
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InChIKey
FYWWTWHYFTWIRD-ZDUSSCGKSA-N
Physicochemical Property
logP
2.2342
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
40.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
19

"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: 44547567
SID: 87230493
ChEMBL ID
CHEMBL3393533
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 > 10000 nM
   TI
   LI
   LO
   TS
2
Kd = 39.81 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 33 nM