General Information of the Compound
Compound ID
CP0438758
Compound Name
5-(4-Chloro-phenyl)-9-methoxy-2,5-dihydro-3H-imidazo[2,1-a]isoindol-5-ol
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Structure
Formula
C17H15ClN2O2
Molecular Weight
314.772
Canonical SMILES
COc1cccc2c1C1=NCCN1C2(O)c1ccc(Cl)cc1
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InChI
InChI=1S/C17H15ClN2O2/c1-22-14-4-2-3-13-15(14)16-19-9-10-20(16)17(13,21)11-5-7-12(18)8-6-11/h2-8,21H,9-10H2,1H3
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InChIKey
JIVIBEFNFXNPFI-UHFFFAOYSA-N
Physicochemical Property
logP
2.6178
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
45.06
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 11130848
SID: 16207173
ChEMBL ID
CHEMBL336940
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)  2
1
IC50 = 42 nM
   TI
   LI
   LO
   TS
2
Ki = 2.9 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)  2
1
IC50 = 4.7 nM
   TI
   LI
   LO
   TS
2
Ki = 6.8 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)  2
1
IC50 = 280 nM
   TI
   LI
   LO
   TS
2
Ki = 870 nM
   TI
   LI
   LO
   TS