General Information of the Compound
Compound ID
CP0242579
Compound Name
(2S,5R)-5-[4-[(3-cyanophenyl)methoxy]phenyl]pyrrolidine-2-carboxamide
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Structure
Formula
C19H19N3O2
Molecular Weight
321.38
Canonical SMILES
NC(=O)[C@@H]1CC[C@@H](N1)c1ccc(OCc2cccc(c2)C#N)cc1
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InChI
InChI=1S/C19H19N3O2/c20-11-13-2-1-3-14(10-13)12-24-16-6-4-15(5-7-16)17-8-9-18(22-17)19(21)23/h1-7,10,17-18,22H,8-9,12H2,(H2,21,23)/t17-,18+/m1/s1
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InChIKey
CWOXSHPBHOVMRT-MSOLQXFVSA-N
Physicochemical Property
logP
2.41568
Rotatable Bonds
5
Heavy Atom Count
24
Polar Areas
88.14
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
24

"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: 68410002
ChEMBL ID
CHEMBL4637902
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: PT03042, Sodium channel protein type 3 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 63095.73 nM
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