General Information of the Compound
Compound ID
CP0482409
Compound Name
5-[(1R,2S)-2-(methylaminomethyl)cyclopentyl]-1H-indole-3-carbonitrile
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Structure
Formula
C16H19N3
Molecular Weight
253.349
Canonical SMILES
CNC[C@H]1CCC[C@H]1c1ccc2[nH]cc(C#N)c2c1
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InChI
InChI=1S/C16H19N3/c1-18-9-12-3-2-4-14(12)11-5-6-16-15(7-11)13(8-17)10-19-16/h5-7,10,12,14,18-19H,2-4,9H2,1H3/t12-,14+/m1/s1
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InChIKey
PUIPTRFLVUMEKQ-OCCSQVGLSA-N
Physicochemical Property
logP
3.14268
Rotatable Bonds
3
Heavy Atom Count
19
Polar Areas
51.61
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
2
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: 10015148
SID: 14995798
ChEMBL ID
CHEMBL2380972
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 = 660 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 = 510 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 = 64 nM
   TI
   LI
   LO
   TS