General Information of the Compound
Compound ID
CP0560423
Compound Name
5,7-dimethyl-3-[[4-[(E)-3-(4-propan-2-ylpiperazin-1-yl)prop-1-enyl]phenyl]methyl]-2-propylimidazo[4,5-b]pyridine
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Structure
Formula
C28H39N5
Molecular Weight
445.655
Canonical SMILES
CCCc1nc2c(C)cc(C)nc2n1Cc1ccc(\C=C\CN2CCN(CC2)C(C)C)cc1
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InChI
InChI=1S/C28H39N5/c1-6-8-26-30-27-22(4)19-23(5)29-28(27)33(26)20-25-12-10-24(11-13-25)9-7-14-31-15-17-32(18-16-31)21(2)3/h7,9-13,19,21H,6,8,14-18,20H2,1-5H3/b9-7+
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InChIKey
NRULGZXBNNHQKE-VQHVLOKHSA-N
Physicochemical Property
logP
5.08814
Rotatable Bonds
8
Heavy Atom Count
33
Polar Areas
37.19
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 57970238
ChEMBL ID
CHEMBL4063894
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: PT06238, G-protein coupled receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 760 nM
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   LI
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   TS
Protein ID: PT07048, G-protein coupled receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 3310 nM
   TI
   LI
   LO
   TS
Protein ID: PT06663, G-protein coupled receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 5220 nM
   TI
   LI
   LO
   TS