General Information of the Compound
Compound ID
CP0474033
Compound Name
2-methyl-4-pyrazolo[1,5-a]pyridin-6-yl-3,4-dihydro-1H-isoquinoline
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Structure
Formula
C17H17N3
Molecular Weight
263.344
Canonical SMILES
CN1CC(c2ccc3ccnn3c2)c2ccccc2C1
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InChI
InChI=1S/C17H17N3/c1-19-10-13-4-2-3-5-16(13)17(12-19)14-6-7-15-8-9-18-20(15)11-14/h2-9,11,17H,10,12H2,1H3
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InChIKey
XMNGPUYPQMMGIP-UHFFFAOYSA-N
Physicochemical Property
logP
2.9116
Rotatable Bonds
1
Heavy Atom Count
20
Polar Areas
20.54
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
20

"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: 11594137
SID: 16696722
ChEMBL ID
CHEMBL3323108
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
IC50 = 44 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
IC50 = 22 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
IC50 = 130 nM
   TI
   LI
   LO
   TS