General Information of the Compound
Compound ID
CP0335944
Compound Name
5-(2-(ethoxymethyl)piperazin-1-yl)-1H-indazole
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Structure
Formula
C14H20N4O
Molecular Weight
260.341
Canonical SMILES
CCOCC1CNCCN1c1ccc2[nH]ncc2c1
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InChI
InChI=1S/C14H20N4O/c1-2-19-10-13-9-15-5-6-18(13)12-3-4-14-11(7-12)8-16-17-14/h3-4,7-8,13,15H,2,5-6,9-10H2,1H3,(H,16,17)
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InChIKey
JFCGNEFWNWVNQD-UHFFFAOYSA-N
Physicochemical Property
logP
1.3776
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
53.18
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
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: 44189029
SID: 85184675
ChEMBL ID
CHEMBL1170213
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: PT00884, Sodium-dependent dopamine transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 316.23 nM
   TI
   LI
   LO
   TS
Protein ID: PT01026, Sodium-dependent noradrenaline transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 316.23 nM
   TI
   LI
   LO
   TS
Protein ID: PT00871, Sodium-dependent serotonin transporter
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 15.85 nM
   TI
   LI
   LO
   TS