General Information of the Compound
Compound ID
CP0489918
Compound Name
3-[(S)-phenyl-[(3R)-pyrrolidin-3-yl]methoxy]benzonitrile
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Structure
Formula
C18H18N2O
Molecular Weight
278.355
Canonical SMILES
N#Cc1cccc(O[C@@H]([C@@H]2CCNC2)c2ccccc2)c1
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InChI
InChI=1S/C18H18N2O/c19-12-14-5-4-8-17(11-14)21-18(16-9-10-20-13-16)15-6-2-1-3-7-15/h1-8,11,16,18,20H,9-10,13H2/t16-,18-/m1/s1
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InChIKey
YVEIFDFSCWTJRT-SJLPKXTDSA-N
Physicochemical Property
logP
3.28788
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
45.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
21

"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: 71562474
SID: 163562837
ChEMBL ID
CHEMBL2337599
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: 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 = 50.12 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 = 0.631 nM
   TI
   LI
   LO
   TS