General Information of the Compound
Compound ID
CP0346013
Compound Name
4-(4-methylpiperazin-1-yl)-6-(pyrrolidin-1-yl)pyridin-2-amine
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Structure
Formula
C14H23N5
Molecular Weight
261.373
Canonical SMILES
CN1CCN(CC1)c1cc(N)nc(c1)N1CCCC1
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InChI
InChI=1S/C14H23N5/c1-17-6-8-18(9-7-17)12-10-13(15)16-14(11-12)19-4-2-3-5-19/h10-11H,2-9H2,1H3,(H2,15,16)
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InChIKey
RNWGMHYKGNBPDW-UHFFFAOYSA-N
Physicochemical Property
logP
1.0158
Rotatable Bonds
2
Heavy Atom Count
19
Polar Areas
48.63
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
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: 53233904
SID: 124342727
ChEMBL ID
CHEMBL1770965
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 = 19.95 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 100 nM