General Information of the Compound
Compound ID
CP0163544
Compound Name
(2S,5R)-5-[4-[(1R)-1-phenylethoxy]phenyl]pyrrolidine-2-carboxamide
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Structure
Formula
C19H22N2O2
Molecular Weight
310.397
Canonical SMILES
C[C@@H](Oc1ccc(cc1)[C@H]1CC[C@H](N1)C(N)=O)c1ccccc1
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InChI
InChI=1S/C19H22N2O2/c1-13(14-5-3-2-4-6-14)23-16-9-7-15(8-10-16)17-11-12-18(21-17)19(20)22/h2-10,13,17-18,21H,11-12H2,1H3,(H2,20,22)/t13-,17-,18+/m1/s1
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InChIKey
VMFXDXPCSJJLLK-XWIAVFTESA-N
Physicochemical Property
logP
3.105
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
64.35
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 68408583
ChEMBL ID
CHEMBL4634692
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 = 31622.78 nM
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