General Information of the Compound
Compound ID
CP0429794
Compound Name
N-[[6-(dimethylamino)pyrimidin-4-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine
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Structure
Formula
C17H23N5
Molecular Weight
297.406
Canonical SMILES
CN(Cc1cc(ncn1)N(C)C)C1CCCc2cccnc12
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InChI
InChI=1S/C17H23N5/c1-21(2)16-10-14(19-12-20-16)11-22(3)15-8-4-6-13-7-5-9-18-17(13)15/h5,7,9-10,12,15H,4,6,8,11H2,1-3H3
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InChIKey
UHSKMOAGNXSHLO-UHFFFAOYSA-N
Physicochemical Property
logP
2.447
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
45.15
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
22

"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: 138501774
ChEMBL ID
CHEMBL4218952
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: PT02059, C-X-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000571 HPB-ALL Homo sapiens (Human)  1
1
IC50 > 10000 nM
   TI
   LI
   LO
   TS