General Information of the Compound
Compound ID
CP0509607
Compound Name
benzyl 2-benzyl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxylate
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Structure
Formula
C23H25NO3
Molecular Weight
363.457
Canonical SMILES
O=C(C1CC1)N1CCCC1(Cc1ccccc1)C(=O)OCc1ccccc1
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InChI
InChI=1S/C23H25NO3/c25-21(20-12-13-20)24-15-7-14-23(24,16-18-8-3-1-4-9-18)22(26)27-17-19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2
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InChIKey
OARCFEGWQSUJNQ-UHFFFAOYSA-N
Physicochemical Property
logP
3.7437
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
46.61
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Complexity
27

"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: 46884741
ChEMBL ID
CHEMBL1093303
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: PT06146, Solute carrier family 12 member 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000274 SK-HEP-1 Homo sapiens (Human)  1
1
IC50 = 320 nM
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