General Information of the Compound
Compound ID
CP0070611
Compound Name
(S)-N-cyclopentyl-2-(methylthio)-N-(pyrrolidin-3-yl)benzamide
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Structure
Formula
C17H24N2OS
Molecular Weight
304.459
Canonical SMILES
CSc1ccccc1C(=O)N(C1CCCC1)[C@H]1CCNC1
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InChI
InChI=1S/C17H24N2OS/c1-21-16-9-5-4-8-15(16)17(20)19(13-6-2-3-7-13)14-10-11-18-12-14/h4-5,8-9,13-14,18H,2-3,6-7,10-12H2,1H3/t14-/m0/s1
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InChIKey
RQCXDPJNIVTCJD-AWEZNQCLSA-N
Physicochemical Property
logP
3.1552
Rotatable Bonds
4
Heavy Atom Count
21
Polar Areas
32.34
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: 11566318
ChEMBL ID
CHEMBL549510
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
Ki = 4770 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
Ki = 9 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
Ki = 36 nM
   TI
   LI
   LO
   TS