General Information of the Compound
Compound ID
CP0297509
Compound Name
(1S,2R)-2-((methylamino)methyl)-1-(2-(methylthio)phenoxy)-2,3-dihydro-1H-inden-2-ol
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Structure
Formula
C18H21NO2S
Molecular Weight
315.438
Canonical SMILES
CNC[C@]1(O)Cc2ccccc2[C@@H]1Oc1ccccc1SC
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InChI
InChI=1S/C18H21NO2S/c1-19-12-18(20)11-13-7-3-4-8-14(13)17(18)21-15-9-5-6-10-16(15)22-2/h3-10,17,19-20H,11-12H2,1-2H3/t17-,18+/m0/s1
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InChIKey
BZEJZLOEKMOQPW-ZWKOTPCHSA-N
Physicochemical Property
logP
3.0352
Rotatable Bonds
5
Heavy Atom Count
22
Polar Areas
41.49
Hydrogen Bond Donor Count
2
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: 44562682
ChEMBL ID
CHEMBL462384
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 > 10000 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 = 2 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 = 500 nM
   TI
   LI
   LO
   TS