General Information of the Compound
Compound ID
CP0484077
Compound Name
(1S,2R)-2-(aminomethyl)-N-(2-methoxyethyl)-N-prop-2-ynyl-1-thiophen-3-ylcyclopropane-1-carboxamide
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Structure
Formula
C15H20N2O2S
Molecular Weight
292.404
Canonical SMILES
COCCN(CC#C)C(=O)[C@]1(C[C@H]1CN)c1ccsc1
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InChI
InChI=1S/C15H20N2O2S/c1-3-5-17(6-7-19-2)14(18)15(9-13(15)10-16)12-4-8-20-11-12/h1,4,8,11,13H,5-7,9-10,16H2,2H3/t13-,15+/m0/s1
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InChIKey
QRBKUYBUQLQJEH-DZGCQCFKSA-N
Physicochemical Property
logP
1.0727
Rotatable Bonds
7
Heavy Atom Count
20
Polar Areas
55.56
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
20

"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: 44448391
ChEMBL ID
CHEMBL257390
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 = 64 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 = 47 nM
   TI
   LI
   LO
   TS