General Information of the Compound
Compound ID
CP0181019
Compound Name
2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-amine
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Structure
Formula
C21H24N4
Molecular Weight
332.451
Canonical SMILES
CN1CCN(CC1)c1ccc(Nc2cc(C)nc3ccccc23)cc1
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InChI
InChI=1S/C21H24N4/c1-16-15-21(19-5-3-4-6-20(19)22-16)23-17-7-9-18(10-8-17)25-13-11-24(2)12-14-25/h3-10,15H,11-14H2,1-2H3,(H,22,23)
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InChIKey
MKIZKMFJTXEUHC-UHFFFAOYSA-N
Physicochemical Property
logP
4.03862
Rotatable Bonds
3
Heavy Atom Count
25
Polar Areas
31.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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: 9923679
SID: 14895405
ChEMBL ID
CHEMBL216399
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: PT01650, Alpha-2A adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000796 SC-115 Mus musculus (Mouse)  1
1
Ki = 500 nM
   TI
   LI
   LO
   TS
Protein ID: PT02026, Alpha-2B adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000796 SC-115 Mus musculus (Mouse)  1
1
Ki = 3700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01598, Alpha-2C adrenergic receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000796 SC-115 Mus musculus (Mouse)  1
1
Ki = 690 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 Ki = 690.24 nM