General Information of the Compound
Compound ID
CP0494612
Compound Name
(S)-N-(2-chlorobenzyl)-N-(pyrrolidin-3-yl)isobutyramide
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Structure
Formula
C15H21ClN2O
Molecular Weight
280.799
Canonical SMILES
CC(C)C(=O)N(Cc1ccccc1Cl)[C@H]1CCNC1
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InChI
InChI=1S/C15H21ClN2O/c1-11(2)15(19)18(13-7-8-17-9-13)10-12-5-3-4-6-14(12)16/h3-6,11,13,17H,7-10H2,1-2H3/t13-/m0/s1
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InChIKey
PMWLMRLBVALWMX-ZDUSSCGKSA-N
Physicochemical Property
logP
2.6865
Rotatable Bonds
4
Heavy Atom Count
19
Polar Areas
32.34
Hydrogen Bond Donor Count
1
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: 44578077
ChEMBL ID
CHEMBL517963
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 = 114 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 = 91 nM
   TI
   LI
   LO
   TS