General Information of the Compound
Compound ID
CP0450364
Compound Name
N-[[4-[[cyclopropyl(diethoxyphosphoryl)methyl]amino]phenyl]methyl]adamantane-1-carboxamide
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Structure
Formula
C26H39N2O4P
Molecular Weight
474.582
Canonical SMILES
CCOP(=O)(OCC)C(Nc1ccc(CNC(=O)C23CC4CC(CC(C4)C2)C3)cc1)C1CC1
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InChI
InChI=1S/C26H39N2O4P/c1-3-31-33(30,32-4-2)24(22-7-8-22)28-23-9-5-18(6-10-23)17-27-25(29)26-14-19-11-20(15-26)13-21(12-19)16-26/h5-6,9-10,19-22,24,28H,3-4,7-8,11-17H2,1-2H3,(H,27,29)
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InChIKey
IGUPLVHKSBMYFU-UHFFFAOYSA-N
Physicochemical Property
logP
5.9333
Rotatable Bonds
11
Heavy Atom Count
33
Polar Areas
76.66
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
33

"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: 50917284
SID: 113033602
ChEMBL ID
CHEMBL3628766
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: PT01103, Bifunctional epoxide hydrolase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 = 21 nM
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