General Information of the Compound
Compound ID
CP0421398
Compound Name
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-1H-pyrrolo[2,3-b]pyridine
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Structure
Formula
C20H24N4O
Molecular Weight
336.439
Canonical SMILES
COc1ccc(cc1)N1CCN(CCc2c[nH]c3ncccc23)CC1
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InChI
InChI=1S/C20H24N4O/c1-25-18-6-4-17(5-7-18)24-13-11-23(12-14-24)10-8-16-15-22-20-19(16)3-2-9-21-20/h2-7,9,15H,8,10-14H2,1H3,(H,21,22)
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InChIKey
DUTVAWSMMMBCQT-UHFFFAOYSA-N
Physicochemical Property
logP
2.9362
Rotatable Bonds
5
Heavy Atom Count
25
Polar Areas
44.39
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: 44370058
ChEMBL ID
CHEMBL347291
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: PT01005, D(2) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 900 nM
   TI
   LI
   LO
   TS
Protein ID: PT00943, D(3) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 530 nM
   TI
   LI
   LO
   TS
Protein ID: PT01161, D(4) dopamine receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 26 nM
   TI
   LI
   LO
   TS