General Information of the Compound
Compound ID
CP0493325
Compound Name
(1S,2R)-2-(aminomethyl)-N,N-diethyl-1-thiophen-3-ylcyclopropane-1-carboxamide
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Structure
Formula
C13H20N2OS
Molecular Weight
252.383
Canonical SMILES
CCN(CC)C(=O)[C@]1(C[C@H]1CN)c1ccsc1
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InChI
InChI=1S/C13H20N2OS/c1-3-15(4-2)12(16)13(7-11(13)8-14)10-5-6-17-9-10/h5-6,9,11H,3-4,7-8,14H2,1-2H3/t11-,13+/m0/s1
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InChIKey
BJQGGALRPGCIFD-WCQYABFASA-N
Physicochemical Property
logP
1.8329
Rotatable Bonds
5
Heavy Atom Count
17
Polar Areas
46.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 44430844
ChEMBL ID
CHEMBL401676
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 = 49 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 = 830 nM
   TI
   LI
   LO
   TS